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Sample records for calculated structural electronic

  1. Isogeometric analysis in electronic structure calculations

    CERN Document Server

    Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří

    2016-01-01

    In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B\\'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

  2. METHODS OF CALCULATING THE ELECTRONIC AND ATOMIC STRUCTURES OF INTERFACES

    OpenAIRE

    Sutton, A

    1985-01-01

    Methods of calculating the electronic and atomic structures of interfaces are described. An introduction to pseudopotentials and LCAO methods is given. Methods of calculating the electronic structure of an interface with a given atomic structure are considered. The feasibility of total energy calculations, in which the atomic and electronic structures are calculated simultaneously, is discussed.

  3. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...... and memory distribution. The well known block cyclic reduction algorithm first developed by Gene Golub is then presented and analyzed for further expanding our parallel options, and finally a new hybrid method that combines block cyclic reduction and a form of Schur complement calculation is introduced...... in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  4. Real Space Approach to Electronic-Structure Calculations

    CERN Document Server

    Tsuchida, E; Tsuchida, Eiji; Tsukada, Masaru

    1994-01-01

    We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform mesh is made possible, thus enabling us to deal with localized systems with ease. To illustrate the utility of this method, we perform an all-electron calculation of hydrogen molecule in a supercell with LDA approximation. Our method is also applicable to mesoscopic systems.

  5. Real-time feedback from iterative electronic structure calculations

    CERN Document Server

    Vaucher, Alain C; Reiher, Markus

    2015-01-01

    Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semi-empirical methods as the data source and a...

  6. Parallel adaptive mesh refinement for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  7. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    International Nuclear Information System (INIS)

    The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...... is considered, which can be regarded as the lowest level of the GW approximation. This thesis documents the implementation of the G0W0 approximation in GPAW. It serves two purposes: First, it can be read as a manual by anyone who is interested in doing GW calculations with GPAW. All features and requirements...

  9. Electronic structure calculations toward new potentially AChE inhibitors

    Science.gov (United States)

    de Paula, A. A. N.; Martins, J. B. L.; Gargano, R.; dos Santos, M. L.; Romeiro, L. A. S.

    2007-10-01

    The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, N, N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.

  10. An Extensive Database of Electronic Structure Calculations between Transition Metals

    Science.gov (United States)

    Sayed, Shereef; Papaconstantopoulos, Dimitrios

    Density Functional Theory and its derived application methods, such as the Augmented Plane Wave (APW) method, have shown great success in predicting the fundamental properties of materials. In this work, we apply the APW method to explore the properties of diatomic pairs of transition metals in the CsCl structure, for all possible combinations. A total of 435 compounds have been studied. The predicted Density of States, and Band Structures are presented, along with predicted electron-phonon coupling and Stoner Criterion, in order to identify potential new superconducting or ferromagnetic materials. This work is performed to demonstrate the concept of ``high-throughput'' calculations at the crossing-point of ``Big Data'' and materials science. Us Dept of Energy.

  11. Gradient type optimization methods for electronic structure calculations

    CERN Document Server

    Zhang, Xin; Wen, Zaiwen; Zhou, Aihui

    2013-01-01

    The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its grad...

  12. Adaptations in Electronic Structure Calculations in Heterogeneous Environments

    Energy Technology Data Exchange (ETDEWEB)

    Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.

  13. Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

    OpenAIRE

    Boukhvalov, D W; Katsnelson, M. I.; Lichtenstein, A. I.

    2008-01-01

    Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can survives only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrog...

  14. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  15. Electronic structure calculations on lithium battery electrolyte salts.

    Science.gov (United States)

    Johansson, Patrik

    2007-03-28

    New lithium salts for non-aqueous liquid, gel and polymeric electrolytes are crucial due to the limiting role of the electrolyte in modern lithium batteries. The solvation of any lithium salt to form an electrolyte solution ultimately depends on the strength of the cation-solvent vs. the cation-anion interaction. Here, the latter is probed via HF, B3LYP and G3 theory gas-phase calculations for the dissociation reaction: LiX Li(+) + X(-). Furthermore, a continuum solvation method (C-PCM) has been applied to mimic solvent effects. Anion volumes were also calculated to facilitate a discussion on ion conductivities and cation transport numbers. Judging from the present results, synthesis efforts should target heterocyclic anions with a size of ca. 150 A(3) molecule(-1) to render new highly dissociative lithium salts that result in electrolytes with high cation transport numbers. PMID:17356757

  16. Calculation of the valence electron structures of alloying cementite and its biphase interface

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 刘伟东

    2001-01-01

    The valence electron structures of alloying cementite θ-(Fe, M)3C and ε-(Fe, M)3C andthose of the biphase interfaces between them and α-Fe are calculated with Yu's empirical electrontheory of solid and molecules. The calculation results accord with the actual behavior of alloys.

  17. Self-consistent electronic-hand-structure calculation for Hg3AsF6

    NARCIS (Netherlands)

    Groot, R.A. de; Buiting, J.J.M.; Weger, M.; Mueller, F.M.

    1985-01-01

    The electronic structure of commensurate Hg3AsF6 is calculated using the self-consistent relativistic augmented-spherical-wave method. The results are compared with earlier pseudopotential calculations. The beat pattern as observed in the de Haas–van Alphen spectrum of Hg3–δAsF6 is interpreted as ar

  18. First principles calculations of the structural and electronic properties of(CdSe)n clusters

    Institute of Scientific and Technical Information of China (English)

    WANG Xin-qiang; CHEN Yong

    2004-01-01

    The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbitallowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.

  19. Electronic structure of the heavy fermion superconductor Ce2PdIn8: Experiment and calculations

    International Nuclear Information System (INIS)

    The electronic structure of a heavy-fermion superconductor Ce2PdIn8 was investigated by means of X-ray photoelectron spectroscopy (XPS) and ab initio density functional band structure calculations. The Ce 3d core-level XPS spectra point to stable trivalent configuration of Ce atoms that is also reproduced in the band structure calculations within the generalized gradient approximation GGA+U approach. Analysis of the 3d9f2 weight in the 3d XPS spectra within the Gunnarsson-Schönhammer model suggests that the onsite hybridization energy between Ce 4f and the conduction band states, Δfs, is ∼120 meV, which is about 30 meV larger than Δfs in isostructural Ce2TIn8 compounds with T = Co, Rh, and Ir. Taking into account a Coulomb repulsion U on both the Ce 4f and Pd 4d states in electronic band structure calculations, a satisfactory agreement was found between the calculated density of states (DOS) and the measured valence band XPS spectra. - Highlights: • XPS data validated strong electronic correlations in superconducting Ce2PdIn8. • DFT calculations reproduced XPS spectra measured for Ce2PdIn8. • Crucial role of Pd d electrons in the HF behavior of Ce2PdIn8 was established

  20. Ab-initio calculations of electronic structure and optical properties of TiAl alloy

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Altaf [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan); Sikandar Hayat, Sardar, E-mail: sikandariub@yahoo.co [Department of Physics, Hazara University, Mansehra 21300 (Pakistan); Choudhry, M.A. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan)

    2011-05-01

    The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.

  1. Atomic and Electronic Structures of C_60+BN Nanopeapods from ab initio Pseudopotential Calculations

    Science.gov (United States)

    Trave, Andrea; Ribeiro, Filipe; Louie, Steven G.; Cohen, Marvin L.

    2004-03-01

    Nanopeapods are structures of nanometric size consisting of an external carbon nanotube encapsulating a chain or complex array of fullerenes. Recent calculations and experiments have proven that nanopeapods can be obtained assembling fullerenes within boron nitride nanotubes, creating novel materials of possible interest for electronic transport applications. To improve the understanding of the properties of these composite systems, as compared to empty nanotubes and carbon nanopeapods, ab-initio total energy calculations have been performed within the pseudopotential Density Functional Theory in local density approximation. Results of these calculations on the energetics and geometrical deformations involved in the encapsulation will be presented, followed by a discussion of the consequences on the electronic structures of these systems, with particular focus on aspects relevant to electronic transport phenomena. This work is supported by NFS (Grant DMR00-87088) and DOE (Contract DE-AC03-76SF00098), using computational resources at NERSC and NPACI.

  2. Ab initio calculations of electronic structure of anatase TiO2

    Institute of Scientific and Technical Information of China (English)

    Chen Qiang; Cao Hong-Hong

    2004-01-01

    This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.

  3. Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods

    International Nuclear Information System (INIS)

    Graphical abstract: Electronic structure of Co-phthalocyanine molecule has been calculated using GGA+U and B3LYP methods. The results are in good agreement with experimental observations. Abstract: Electronic structure calculations have been performed for the Co-phthalocyanine molecule using density functional theory (DFT) within the framework of Generalized Gradient Approximation (GGA). The electronic correlation in Co 3d orbitals is treated in terms of the GGA+U method in the framework of the Hubbard model. We find that for U = 6 eV, the calculated structural parameters as well as the spectral features are in good agreement with the experimental findings. From our calculation both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are dominated by the pyrrole carbon, with a HOMO-LUMO gap of about 1.4 eV. The GGA+U results obtained with U = 6 eV compare reasonably well with the calculations performed using Gaussian basis set and hybrid functionals in terms of ground state geometry, spin state and spectral features. The calculated valence band photoemission spectrum is in quite good agreement with the recently published experimental results.

  4. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations.

    Science.gov (United States)

    Flocke, N; Lotrich, V

    2008-12-01

    For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of electronic integrals and their generalized derivatives were implemented in new object oriented codes with attention paid to efficient execution on modern processors with a deep hierarchy of data storage including multiple caches and memory banks. Particular attention has been paid to define proper integral blocks as basic building objects. These objects are stand-alone units and are no longer tied to any specific software. They can hence be used by any quantum chemistry code without modification. The integral blocks can be called at any time and in any sequence during the execution of an electronic structure program. Evaluation efficiency of these integral objects has been carefully tested and it compares well with other fast integral programs in the community. Correctness of the objects has been demonstrated by several application runs on real systems using the ACES III program. PMID:18496792

  5. Electronic Structure Calculations for Heavy Elements: Radon (Z=86) and Francium (Z=87)

    Science.gov (United States)

    Koufos, Alexander; Papaconstantopoulos, Dimitrios

    2010-03-01

    Electronic structure calculations allow scientists to predict the properties of solids without the use of physical material. Although the ability to manipulate matter has improved dramatically within the past couple decades, some matter is still hard to study. Modern computers not only let us study this matter, but allow us to do it more quickly and just as accurately. The electronic structure of two rare and mostly unstudied elements, Radon (Z=86) and Francium (Z=87), has been calculated. The augmented plane wave (APW) method with local density approximation (LDA) functional as well as the linearized augmented plane wave (LAPW) method with both LDA and generalized gradient approximation (GGA) functionals were used to perform the calculations. Francium total energy calculations gave the fcc structure slightly below the bcc structure with a minimal energy difference of δE=0.33mRy. The difference found is consistent with other alkali metal total energy calculations which do not verify the bcc structure to be the ground state. Radon was predicted to be an insulator with a gap of 0.931 Ry similar to the other noble gases.

  6. Atomic and molecular complex resonances from real eigenvalues using standard (hermitian) electronic structure calculations

    CERN Document Server

    Landau, Arie; Kaprálová-Žďánská, Petra Ruth; Moiseyev, Nimrod

    2015-01-01

    Complex eigenvalues, resonances, play an important role in large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and pre-dissociative metastable resonances are generated. However, the computation of complex resonance eigenvalues is difficult, since it requires severe modifications of standard electronic structure codes and methods. Here we show how resonance eigenvalues, positions and widths, can be calculated using the standard, widely used, electronic-structure packages. Our method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Pad\\'{e}). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit,...

  7. Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

  8. Structural and electronic properties of solid naphthalene under pressure: density functional calculations

    Science.gov (United States)

    Xiao, Ling-Ping; Zeng, Zhi; Chen, Xiao-Jia

    2016-06-01

    The pressure effect on the geometrical and electronic structures of crystalline naphthalene is calculated up to 30 GPa by performing density functional calculations. The lattice parameters a, b, and c, decrease by 1.77 Å (-20.4%), 0.85 Å (-14.1%), and 0.91 Å (-8.2%), respectively, while the monoclinic angle β increases by 3.95° in this pressure region. At the highest pressure of 30 GPa the unit cell volume decreases by 62.7%. The detailed analysis of the molecular arrangement within crystal structure reveals that the molecular motion becomes more and more localized, and hints towards the evolution of intermolecular interaction with pressure. Moreover, the electronic structure of naphthalene under high pressure is also discussed. A pressure induced decrease of the band gap is observed.

  9. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    CERN Document Server

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  10. Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods

    Institute of Scientific and Technical Information of China (English)

    (S).U(g)ur; G.U(g)ur; F.Soyalp; R.Ellialtio(g)lu

    2009-01-01

    The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy band structure and the density of states were studied in detail,including partial density of states (PDOS),in order to identify the character of each band.The structural parameters (lattice constant,bulk modulus,pressure derivative of bulk modulus) and elastic constants were also obtained.The results were consistent with the experimental data available in the literature,as well as other theoretical results.

  11. Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations

    Science.gov (United States)

    Xu, C.; Li, Q.; Liu, C. M.; Duan, M. Y.; Wang, H. K.

    2016-05-01

    First-principles calculations are employed to investigate the structural and elastic properties, formation enthalpies and chemical bonding features as well as hardness values of chromium tetraboride (CrB4) with different structures. The lattice parameters, Poisson’s ratio and B/G ratio are also derived. Our calculations indicate that the orthorhombic structure with Pnnm symmetry is the most energetically stable one for CrB4. Except for WB4P63/mmc structure with imaginary frequencies, another six new structures are investigated through the full phonon dispersion calculations. Their mechanical and thermodynamic stabilities are also studied by calculating the elastic constants and formation enthalpies. Our calculations show that the thermodynamic stabilities of all these CrB4 phases can be enhanced under high pressure. The large shear moduli, Young’s moduli and hardness values indicate that these CrB4 phases are potential hard materials. Analyses of the densities of states (DOSs) and electron localization functions (ELFs) provide further understandings of the chemical and physical properties of these CrB4 phases. It is observed that the large occupations and high strengths of the B-B covalent bonds are important for the stabilities, incompressibility and hardnesses of these CrB4 phases.

  12. A proposal to first principles electronic structure calculation: Symbolic-Numeric method

    CERN Document Server

    Kikuchi, Akihito

    2012-01-01

    This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation in an analytic form and approximate it as a set of polynomial equations. By use of the Grobner basis technique, the polynomial equations are transformed into other ones which have identical roots. The converted equations take more convenient forms which will simplify numerical procedures, from which we can derive necessary physical properties in order, in an a la carte way. This method enables us to solve the electronic structure calculation, the optimization of any kind, or the inverse problem as a forward problem in a unified way, in which there is no need for iterative self-consistent procedures with trials and errors.

  13. Density functional calculation of equilibrium geometry and electronic structure of pyrite

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 徐竞

    2001-01-01

    The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eV and 0.74eV, respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S-S bond and Fe-S bond are covalent binding.

  14. The structural and electronic properties of amorphous HgCdTe from first-principles calculations

    International Nuclear Information System (INIS)

    Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed. (paper)

  15. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity.

    Science.gov (United States)

    Hao, Yajiang; Inhester, Ludger; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin

    2015-07-01

    We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging. PMID:26798806

  16. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    CERN Document Server

    Hao, Yajiang; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin

    2015-01-01

    We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  17. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    Directory of Open Access Journals (Sweden)

    Yajiang Hao

    2015-07-01

    Full Text Available We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  18. Design and performance characterization of electronic structure calculations on massively parallel supercomputers

    DEFF Research Database (Denmark)

    Romero, N. A.; Glinsvad, Christian; Larsen, Ask Hjorth;

    2013-01-01

    Density function theory (DFT) is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community......'s ability to study larger system sizes. Ground-state DFT calculations on∼103 valence electrons using traditional O(N3) algorithms can be routinely performed on present-day supercomputers. The performance characteristics of these massively parallel DFT codes on>104 computer cores are not well understood...

  19. The LDA+U calculation of electronic band structure of GaAs

    Science.gov (United States)

    Bahuguna, B. P.; Sharma, R. O.; Saini, L. K.

    2016-05-01

    We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.

  20. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    Science.gov (United States)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-12-01

    Lanthanum hexaboride ( LaB6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB6 system and partially explains its high efficiency as a thermionic emitter.

  1. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    Science.gov (United States)

    Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

    2015-08-01

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.

  2. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    International Nuclear Information System (INIS)

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

  3. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  4. Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations.

    Science.gov (United States)

    Landau, Arie; Haritan, Idan; Kaprálová-Žd'ánská, Petra Ruth; Moiseyev, Nimrod

    2016-05-19

    Complex eigenvalues, resonances, play an important role in a large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and predissociative metastable resonances are generated. However, the computation of complex resonance requires modifications of standard electronic structure codes and methods, which are not always straightforward, in addition, application of complex codes requires more computational efforts. Here we show how resonance eigenvalues, positions and widths, can be calculated using the standard, widely used, electronic-structure packages. Our method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Padé). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit, these passages to the complex plane are closed. As illustrative numerical examples we calculated the autoionization Feshbach resonances of helium, hydrogen anion, and hydrogen molecule. We show that our results are in an excellent agreement with the results obtained by other theoretical methods and with available experimental results. PMID:26677725

  5. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  6. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    Science.gov (United States)

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  7. First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

    2012-07-15

    In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

  8. GPAW - massively parallel electronic structure calculations with Python-based software

    DEFF Research Database (Denmark)

    Enkovaara, Jussi; Romero, Nichols A.; Shende, Sameer;

    2011-01-01

    popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most...... of the productivity enhancing features together with a good numerical performance. We have used this approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix......Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most...

  9. Structural and electronic phase transitions of ThS2 from first-principles calculations

    Science.gov (United States)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi; Huai, Ping; Cheng, Cheng; Zhu, Zhiyuan; Chen, Changfeng

    2016-10-01

    Thorium and its compounds have received considerable attention in recent years due to the renewed interest in developing the thorium fuel cycle as an alternative nuclear energy technology. There is pressing current need to explore the physical properties essential to the fundamental understanding and practical application of these materials. Here we report on a computational study of thorium disulfide (ThS2), which plays an important role in the thorium fuel reprocessing cycle. We have employed the density functional theory and evolutionary structure search methods to determine the crystal structures, electronic band structures, phonon dispersions and density of states, and thermodynamic properties of ThS2 under various pressure and temperature conditions. Our calculations identify several crystalline phases of ThS2 and a series of structural phase transitions induced by pressure and temperature. The calculated results also reveal electronic phase transitions from the semiconducting state in the low-pressure phases of ThS2 in the P n m a and F m 3 ¯m symmetry to the metallic state in the high-pressure phases of ThS2 in the P n m a and I 4 /m m m symmetry. These results explain the experimental observation of the thermodynamic stability of the P n m a phase of ThS2 at the ambient conditions and a pressure-induced structural phase transition in ThS2 around 40 GPa. Moreover, the present study reveals considerable additional information on the structural and electronic properties of ThS2 in a wide range of pressure and temperature. Such information provides key insights into the fundamental material behavior and the underlying mechanisms that lay the foundation for further exploration and application of ThS2.

  10. Study on the electronic structure of nickel hydroxide by quantum chemical DV-Xα calculation

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The electronic structures of atom clusters Ni7O12H122+and Ni7O12H-9 of β-Ni(OH)2 were calculated by quantum chemical DV-Xα method.By analyzing the state densities,orbital populations,net charges and electric charge density differences of the selected clusters,it was indicated that β-Ni(OH)2 was not typical ionic crystal,and the bonds between Ni and O atoms had obvious covalent characteristics.The bonds between H atom and other atoms in the crystal structure were weaker,which ensured that H atoms can easily deintercalate and intercalate into β-Ni(OH)2-The structure of β-Ni(OH)2 was not changed by moderate de-intercalation of H atoms.However,with the excessive de-intercalation of H atoms,the structure of β-Ni(OH)2 changed and the electrochemical active properties were reduced.

  11. Electronic structure calculations of europium chalcogenides EuS and EuSe

    International Nuclear Information System (INIS)

    We have performed ab-initio self-consistent calculations on the full-potential linear muffin-tin orbital method with the local-density approximation and local spin-density approximation to investigate the structural and electronic properties of EuS and EuSe in its stable (NaCl-B1) and high-pressure phases. The magnetic phase stability was determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. These theoretical calculations clearly indicate that both at ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The transition pressure at which these compounds undergo the structural phase transition from NaCl-B1 to CsCl-B2 phase is calculated. The elastic constants at equilibrium in both NaCl-B1 and CsCl-B2 structures are also determined. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semi-conductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting characterization.

  13. Structural and electronic properties of cerium from LDA+U calculations

    Directory of Open Access Journals (Sweden)

    F. Kheradmand

    2008-12-01

    Full Text Available  In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 Å3 and 0.00018 µB, respectively. This agreement shows that the 4f electrons in alpha phase are itinerant due to the use of the GGA, where no strong correlations have been yet thaken into account. We have observed that even after applying the GGA+U method with U = 6.1 eV, the density of states of f orbital remains still at Fermi surface. Therefore, in complete accord with the experiment, our results show that the 4f electrons in the alpha phase are not localized. This is the case where the LDA and the GGA approximations could not describe the gamma phase properly. Indeed, physical properties of the gamma phase is consistent with the experiment and could only be reproduced after applying LDA+U method with U = 4.4 eV. In this way, the value of equilibrium volume and magnetic moment calculated for the gamma phase were found to be 34.33 Å3 and 1.15 µB, respectively. After including correlations among 4f electrons the γ-Ce DOS is positioned at its more reasonable place lower than Fermi level compared with the DOS obtained from GGA calculations. Our results, then, show that the 4f electrons in the gamma phase, as opposed to the alpha phase, are localized which is indicative of the fact that gamma cerium is a strongly correlated system. The volume of 11 kbar has been obtained for the pressure of the alpha-gamma phase transition .

  14. Finite element method and isogeometric analysis in electronic structure calculations: convergence study

    CERN Document Server

    Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří

    2015-01-01

    We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The convergence is studied on simple sub-problems that appear within the density functional theory approximation to the Schr\\"odinger equation: the Poisson problem and the generalized eigenvalue problem. We also outline the complete iterative algorithm seeking a fixed point of the charge density of a system of atoms or molecules, and study IGA/FEM convergence on a benchmark problem of nitrogen atom.

  15. Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations

    Directory of Open Access Journals (Sweden)

    B.Andriyevsky

    2007-01-01

    Full Text Available First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V of the crystal unit cell satisfies the third-order Birch-Murnaghan isothermal equation of state. For the pressure range of -5...5 GPa, the bulk modulus was found to be equal to K=45 ± 5 GPa. The relative pressure changes of the unit cell parameters were found to be linear in the range of -5...5 GPa. Crossing of the pressure dependencies of enthalpy corresponding to the ferroelectric and non-ferroelectric phases at P=7.7 GPa testifies to the probable pressure induced phase transition in TGS crystal.

  16. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Science.gov (United States)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-08-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the Osbnd C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2sbnd 5 bond formation. The azirine and bicyclic intermediates in the S0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T1 state have been proposed for these phototranspositions.

  17. On an economic prediction of the finer resolution level wavelet coefficients in electron structure calculations

    CERN Document Server

    Nagy, Szilvia

    2015-01-01

    In wavelet based electron structure calculations introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refining solution scheme that determines the indices, where refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution we would like to determine, whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

  18. Electronic structure of the misfit layer compound (LaS)1.14NbS2 : band-structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Smaalen, S. van; Wiegers, G.A.; Haas, C.; Groot, R.A. de

    1996-01-01

    In order to understand the electronic structure of the misfit layer compound (LaS)1.14NbS2 we carried out an ab initio band-structure calculation in a supercell approximation. The band structure is compared with that of the components NbS2 and LaS. The calculations show that the electronic structure

  19. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

    Science.gov (United States)

    Song, Xiaowei; Fagiani, Matias R.; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R.; Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim

    2016-06-01

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D2-tagged AlO1-4- and Al2O3-6- are measured in the region from 400 to 1200 cm-1. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al2O3-6- anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO3-. Terminal Al-O stretching modes are found between 1140 and 960 cm-1. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm-1) and lower energies (850-570 cm-1), respectively. Four modes in-between 910 and 530 cm-1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O)2-Al ring.

  20. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Uranium dioxide UO2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO2, we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  1. Theoretical calculations on structural and electronic properties of BGaAsBi alloys

    Science.gov (United States)

    Aslan, Metin; Yalcin, Battal G.; Ustundag, Mehmet; Bagci, Sadik

    2015-11-01

    The structural and electronic properties of cubic B x Ga1- x As1- y Bi y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.

  2. A functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    CERN Document Server

    Seiler, Christian

    2016-01-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG-flow is organized in the energy-domain rather than in k-space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band-structure, such as disordered metals or molecules. The energy-domain FRG ({\\epsilon}FRG) presented here accounts for Fermi-liquid corrections to quasi-particle energies and particle-hole excitations. It goes beyond the state of the art GW-BSE, because in {\\epsilon}FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on...

  3. Time domain numerical calculations of the short electron bunch wakefields in resistive structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

    The acceleration of electron bunches with very small longitudinal and transverse phase space volume is one of the most actual challenges for the future International Linear Collider and high brightness X-Ray Free Electron Lasers. The exact knowledge on the wake fields generated by the ultra-short electron bunches during its interaction with surrounding structures is a very important issue to prevent the beam quality degradation and to optimize the facility performance. The high accuracy time domain numerical calculations play the decisive role in correct evaluation of the wake fields in advanced accelerators. The thesis is devoted to the development of a new longitudinally dispersion-free 3D hybrid numerical scheme in time domain for wake field calculation of ultra short bunches in structures with walls of finite conductivity. The basic approaches used in the thesis to solve the problem are the following. For materials with high but finite conductivity the model of the plane wave reflection from a conducting half-space is used. It is shown that in the conductive half-space the field components perpendicular to the interface can be neglected. The electric tangential component on the surface contributes to the tangential magnetic field in the lossless area just before the boundary layer. For high conducting media, the task is reduced to 1D electromagnetic problem in metal and the so-called 1D conducting line model can be applied instead of a full 3D space description. Further, a TE/TM (''transverse electric - transverse magnetic'') splitting implicit numerical scheme along with 1D conducting line model is applied to develop a new longitudinally dispersion-free hybrid numerical scheme in the time domain. The stability of the new hybrid numerical scheme in vacuum, conductor and bound cell is studied. The convergence of the new scheme is analyzed by comparison with the well-known analytical solutions. The wakefield calculations for a number of

  4. Wavelets as basis functions in electronic structure calculations; Les ondelettes comme fonction de base dans le calcul de structures electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Chauvin, C

    2005-11-15

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  5. Electronic structures of halogen-doped Cu2O based on DFT calculations

    Science.gov (United States)

    Zhao, Zong-Yan; Yi, Juan; Zhou, Da-Cheng

    2014-01-01

    In order to construct p—n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1-xHx (H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.

  6. Electronic structure of the misfit layer compound (LaS)(1.14)NbS2 : Band-structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, CM; vanSmaalen, S; Wiegers, GA; Haas, C; deGroot, RA

    1996-01-01

    In order to understand the electronic structure of the misfit layer compound (LaS)(1.14)NbS2 we carried out an ab initio band-structure calculation in a supercell approximation. The band structure is compared with that of the components NbS2 and LaS. The calculations show that the electronic structu

  7. Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations

    Institute of Scientific and Technical Information of China (English)

    Ye Xiao-Qiu; Luo De-Li; Sang Ge; Ao Bing-Yun

    2011-01-01

    The alanates (complex aluminohydrides) have relatively high gravimetric hydrogen densities and are among the most promising solid-state hydrogen-storage materials. In this work, the electronic structures and the formation enthalpies of seven typical aluminum-based deuterides have been calculated by the plane-wave pseudopotential method,these being AID3, LiAID4, Li3AID6, BaAID5, Ba2AID7, LiMg(AID4)3 and LiMgAID6. The results show that all these compounds are large band gap insulators at 0 K with estimated band gaps from 2.31 eV in AID3 to 4.96 eV in LiMg(AID4)3. The band gaps are reduced when the coordination of Al varies from 4 to 6. Two peaks present in the valence bands are the common characteristics of aluminum-based deuterides containing AID4 subunits while three peaks are the common characteristics of those containing AID6 subunits. The electronic structures of these compounds are determined mainly by aluminum deuteride complexes (AID4 or AID6) and their mutual interactions. The predicted formation enthalpies are presented for the studied aluminum-based deuterides.

  8. Density functional calculations for structural, electronic, and magnetic properties of gadolinium-oxide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, H. K.; Chen, H., E-mail: chenh@swu.edu.cn; Tian, C. L.; Kuang, A. L.; Wang, J. Z. [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

    2014-04-21

    Gadolinium-oxide clusters in various sizes and stoichiometries have been systematically studied by employing the density functional theory with the generalized gradient approximation. The clusters in bulk stoichiometry are relatively more stable and their binding energies increase with the increasing size. Stoichiometric (Gd{sub 2}O{sub 3}){sub n} clusters of n = 1–3 prefer cage-like structures, whereas the clusters of n = 4–30 prefer compact structures layered by wedge-like units and exhibit a rough feature toward the bulk-like arrangement with small disorders of atomic positions. The polyhedral-cages analogous to carbon-fullerenes are stable isomers yet not the minimum energy configurations. Their stabilities can be improved by embedding one oxygen atom or a suitable cage to form core-shell configurations. The mostly favored antiferromagnetic couplings between adjacent Gd atoms are nearly degenerated in energy with their ferromagnetic couplings, resulting in super-paramagnetic characters of gadolinium-oxide clusters. The Ruderman-Kittel-Kasuya-Yosida (RKKY)-type mechanism together with the superexchange-type mechanism plays cooperation role for the magnetic interactions in clusters. We present, as a function of n, calculated binding energies, ionization potential, electron affinity, and electronic dipole moment.

  9. Electronic Structure of ABC-stacked Multilayer Graphene and Trigonal Warping:A First Principles Calculation

    Science.gov (United States)

    Yelgel, Celal

    2016-04-01

    We present an extensive density functional theory (DFT) based investigation of the electronic structures of ABC-stacked N-layer graphene. It is found that for such systems the dispersion relations of the highest valence and the lowest conduction bands near the K point in the Brillouin zone are characterised by a mixture of cubic, parabolic, and linear behaviours. When the number of graphene layers is increased to more than three, the separation between the valence and conduction bands decreases up until they touch each other. For five and six layer samples these bands show flat behaviour close to the K point. We note that all states in the vicinity of the Fermi energy are surface states originated from the top and/or bottom surface of all the systems considered. For the trilayer system, N = 3, pronounced trigonal warping of the bands slightly above the Fermi level is directly obtained from DFT calculations.

  10. Strained and rolled up silicon: Electronic structure calculations of a promising thermoelectric material

    Energy Technology Data Exchange (ETDEWEB)

    Hinsche, Nicki; Yavorski, Bogdan; Zahn, Peter; Mertig, Ingrid [Martin-Luther-Universitaet, Institut fuer Physik, Halle/S. (Germany)

    2010-07-01

    Starting from bulk silicon, we studied the valley splitting due to symmetry breaking that occurs in rolled-up Si. Valley splitting in Si was studied recently because of tetragonal distortion and quantum well effects in heterostructures. The new aspect in nowadays experimentally accessible rolled-up Si tubes is that symmetry breaking occurs in all spatial directions. As a result, splitting of the six-fold degenerate conduction-band minimum is expected to be lifted. This has a strong influence on the transport properties as well. In detail, the anisotropy of the effective masses of charge carriers contributing to the conductivity in different directions are studied in dependence on the applied strain. The electronic structure is calculated self consistently within the framework of density functional theory. The transport properties of the promising thermoelectric material are studied in the diffusive limit of transport applying the Boltzmann theory in relaxation time approximation.

  11. Is C50 a superaromat? Evidence from electronic structure and ring current calculations.

    Science.gov (United States)

    Matías, Ana Sanz; Havenith, Remco W A; Alcamí, Manuel; Ceulemans, Arnout

    2016-04-28

    The fullerene-50 is a 'magic number' cage according to the 2(N + 1)(2) rule. For the three lowest isomers of C50 with trigonal and pentagonal symmetries, we calculate the sphericity index, the spherical parentage of the occupied π-orbitals, and the current density in an applied magnetic field. The minimal energy isomer, with D3 symmetry, comes closest to a spherical aromat or a superaromat. In the D5h bond-stretch isomers the electronic structure shows larger deviations from the ideal spherical shells, with hybridisation or even reversal of spherical parentages. It is shown that relative stabilities of fullerene cages do not correlate well with aromaticity, unlike the magnetic properties which are very sensitive indicators of spherical aromaticity. Superaromatic diamagnetism in the D3 cage is characterized by global diatropic currents, which encircle the whole cage. The breakdown of sphericity in the D5h cages gives rise to local paratropic countercurrents. PMID:26444568

  12. Analysis of the valence electronic structures and calculation of the physical properties of Fe, Co, and Ni

    Institute of Scientific and Technical Information of China (English)

    WU WenXia; XUE ZhiYong; HONG Xing; LI XiuMei; GUO YongQuan

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  13. Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  14. An approach to first principles electronic structure calculation by symbolic-numeric computation

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

    Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

  15. Electronic structure of oxide fuels from experiment and first principles calculations

    OpenAIRE

    Aguiar, J. A.; Gronbech-Jensen, N.; Perlov, A.; Milman, V.; Gao, S. P.; Pickard, C. J.; Browning, N. D.

    2010-01-01

    Energy loss spectra from a variety of cubic oxides are compared with ab-initio calculations based on the density functional plane wave method (CASTEP). In order to obtain agreement between experimental and theoretical spectra, unique material specific considerations were taken into account. The spectra were calculated using various approximations to describe core-hole effects and electron correlation. The calculations are based on both the generalized gradient approach and the local spin dens...

  16. Hydrogen trapping in δ-Pu: insights from electronic structure calculations

    International Nuclear Information System (INIS)

    Density functional theory calculations have been performed to provide details of the structural and charge-transfer details related to the solid solution of hydrogen in (δ)-plutonium. We follow the Flanagan model that outlines the process by which hydrogen interacts with a metal to produce hydride phases, via a sequence of surface, interstitial and defect-bound (trapped) states. Due to the complexities of the electronic structure in plutonium solid-state systems, we take the pragmatic approach of adopting the ‘special quasirandom structure’ to disperse the atomic magnetic moments. We find that this approach produces sound structural and thermodynamic properties in agreement with the available experimental data. In δ-Pu, hydrogen has an exothermic binding energy to all of the states relevant in the Flanagan model, and, furthermore, is anionic in all these states. The charge transfer is maximized (i.e. most negative for hydrogen) in the hydride phase. The pathway from surface to hydride is sequentially exothermic, in the order surface < interstitial < grain boundary < vacancy < hydride (hydride being the most exothermic state). Thus, we find that there is no intermediate state that involves an endothermic increase in energy, consistent with the general experimental observations that the hydriding reaction in plutonium metal can proceed with zero apparent activation barrier. (paper)

  17. Calculation of the end-rolling strength in Q235 strip steel by the alloying electron structure parameters

    Institute of Scientific and Technical Information of China (English)

    LIU Zhilin; LIN Cheng; LIU Yan; GUO Yanchang

    2005-01-01

    Combined with the phase transformations in rolling, the phase configuration, the tensile strength, and the yield strength with different terminal rolling grain sizes in Q235 strip steel have been theoretically calculated using the covalent electron number (nA) of the strongest bond in phase cells and the interface electron density difference (Ap) in alloys. The calculated results agree well with the results of real production. Therefore, the calculation method of terminal rolling tensile and yield strength in the non-quenched-tempered steel containing pearlite is given by the alloying electron structure parameters.

  18. Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

    OpenAIRE

    Lihua Xiao; Yuchang Su; Hongyang Chen; Min Jiang; Sainan Liu; Zexing Hu; Ruifeng Liu; Ping Peng; Yuanlong Mu; Diya Zhu

    2011-01-01

    The electronic structure and the optical performance of YB6 were investigated by first-principles calculations within the framework of density functional theory. It was found that the calculated results are in agreement with the relevant experimental data. Our theoretical studies showed that YB6 is a promising solar radiation shielding material for windows.

  19. Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

    Directory of Open Access Journals (Sweden)

    Lihua Xiao

    2011-06-01

    Full Text Available The electronic structure and the optical performance of YB6 were investigated by first-principles calculations within the framework of density functional theory. It was found that the calculated results are in agreement with the relevant experimental data. Our theoretical studies showed that YB6 is a promising solar radiation shielding material for windows.

  20. Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles

    International Nuclear Information System (INIS)

    Highlights: • Short-range order in a-Si lead to the similar electronic structure and optical properties with c-Si. • Long-range disorder of a-Si lead to the different electronic structure and optical properties. • Localized states predominately determine the optical properties in visible-light region of a-Si. • B/P-doping have no obvious effects for the electronic structure and optical properties of a-Si. - Abstract: In order to understand the electronic structures, optical properties, and explain the experimental observations of B/P-doped amorphous Si, the relevant micro-structure and properties have been calculated by simulated annealing and DFT+U methods. Based on the calculated results, the short-range order features of micro-structure in amorphous Si lead to the similar electronic structure and optical properties with crystalline Si, owing to the short-range order reflects the nature of atomic chemical bonding and plays a major role in the decision of fundamental characteristics of amorphous Si. What is important, the long-range disorder features of micro-structure lead to the different electronic structure and optical properties of amorphous Si, in compared with crystalline Si. Especially, the localized states caused by structural defects predominately determined the optical properties in visible-light region. The findings in the present work could well explain the experimental observations in literatures, and are helpful for the development of amorphous Si based functional materials

  1. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  2. Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations

    International Nuclear Information System (INIS)

    Highlights: • The band gaps for CaB6, SrB6 and BaB6 depend sensitively on the values of lattice constant a and positional parameter z. • The order in elastic anisotropy is CaB6 > SrB6 > BaB6. • There are LO/TO splitting lines in the range of 5–10 THz at G point. - Abstract: The electronic structures, mechanical and thermodynamic properties of alkaline-earth hexaborides MB6 (M = Ca, Sr or Ba) are calculated from first principles using density functional theory combined with the quasi-harmonic approximation. These three alkaline-earth hexaborides are semiconductors with a slightly increased trend for their band gaps as M orders from Ca to Ba. Their band gaps depend sensitively on the values of lattice constant a and internal parameter z. The polycrystalline values of the elastic constants and bulk, shear and Young’s moduli are consistent with those determined experimentally. All alkaline-earth hexaborides have strongly anisotropic elastic properties in the order of CaB6 > SrB6 > BaB6. By using the phonon calculations, the thermodynamic properties are investigated. The obtained phonon dispersion relations for CaB6, SrB6, and BaB6 show similar features and there are LO/TO splitting lines in the range of 5–10 THz. Finally, the thermal conductivities of CaB6, SrB6 and BaB6 are evaluated via Clarke’s model and Cahill’s model

  3. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  4. Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

    Science.gov (United States)

    Liu, Ming-Yang; Huang, Yang; Chen, Qing-Yuan; Cao, Chao; He, Yao

    2016-07-01

    We study the equilibrium geometry and electronic structure of alloyed and doped arsenene sheets based on the density functional theory calculations. AsN, AsP and SbAs alloys possess indirect band gap and BiAs is direct band gap. Although AsP, SbAs and BiAs alloyed arsenene sheets maintain the semiconducting character of pure arsenene, they have indirect-direct and semiconducting-metallic transitions by applying biaxial strain. We find that B- and N-doped arsenene render p-type semiconducting character, while C- and O-doped arsenene are metallic character. Especially, the C-doped arsenene is spin-polarization asymmetric and can be tuned into the bipolar spin-gapless semiconductor by the external electric field. Moreover, the doping concentration can effectively affect the magnetism of the C-doped system. Finally, we briefly study the chemical molecule adsorbed arsenene. Our results may be valuable for alloyed and doped arsenene sheets applications in mechanical sensors and spintronic devices in the future.

  5. Hybrid Numerical Solvers for Massively Parallel Eigenvalue Computation and Their Benchmark with Electronic Structure Calculations

    CERN Document Server

    Imachi, Hiroto

    2015-01-01

    Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation problems in the matrix sizes of M = 10^4-10^6 with upto 105 cores. The procedure of GEP is decomposed into the two subprocedures of the reducer to the standard eigenvalue problem (SEP) and the solver of SEP. A hybrid solver is constructed, when a routine is chosen for each subprocedure from the three parallel solver libraries of ScaLAPACK, ELPA and EigenExa. The hybrid solvers with the two newer libraries, ELPA and EigenExa, give better benchmark results than the conventional ScaLAPACK library. The detailed analysis on the results implies that the reducer can be a bottleneck in next-generation (exa-scale) supercomputers, which indicates the guidance for future research. The code was developed as a middleware and a mini-application and will appear online.

  6. The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

    CERN Document Server

    Corsetti, Fabiano

    2014-01-01

    The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We explore the possibilities for using the OMM as an exact cubic-scaling solver for the KS problem, and compare its performance with that of explicit diagonalization in realistic systems. We analyze the efficiency of the method depending on the choice of line search algorithm and on two free parameters, the scale of the kinetic energy preconditioning and the eigenspectrum shift. The results of several timing tests are then discussed, showing that the OMM can achieve a noticeable speedup with respect to diagonalization even for minimal basis sets for which the number of occupied eigenstates represents a significant fraction of the total basis size (>15%). We investigate the hard and soft parallel scaling of the method on multiple cores, finding a performance equal to or better ...

  7. DFT-Based Electronic Structure Calculations on Hybrid and Massively Parallel Computer Architectures

    Science.gov (United States)

    Briggs, Emil; Hodak, Miroslav; Lu, Wenchang; Bernholc, Jerry

    2014-03-01

    The latest generation of supercomputers is capable of multi-petaflop peak performance, achieved by using thousands of multi-core CPU's and often coupled with thousands of GPU's. However, efficient utilization of this computing power for electronic structure calculations presents significant challenges. We describe adaptations of the Real-Space Multigrid (RMG) code that enable it to scale well to thousands of nodes. A hybrid technique that uses one MPI process per node, rather than on per core was adopted with OpenMP and POSIX threads used for intra-node parallelization. This reduces the number of MPI process's by an order of magnitude or more and improves individual node memory utilization. GPU accelerators are also becoming common and are capable of extremely high performance for vector workloads. However, they typically have much lower scalar performance than CPU's, so achieving good performance requires that the workload is carefully partitioned and data transfer between CPU and GPU is optimized. We have used a hybrid approach utilizing MPI/OpenMP/POSIX threads and GPU accelerators to reach excellent scaling to over 100,000 cores on a Cray XE6 platform as well as a factor of three performance improvement when using a Cray XK7 system with CPU-GPU nodes.

  8. Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

    Science.gov (United States)

    Liu, Ming-Yang; Huang, Yang; Chen, Qing-Yuan; Cao, Chao; He, Yao

    2016-01-01

    We study the equilibrium geometry and electronic structure of alloyed and doped arsenene sheets based on the density functional theory calculations. AsN, AsP and SbAs alloys possess indirect band gap and BiAs is direct band gap. Although AsP, SbAs and BiAs alloyed arsenene sheets maintain the semiconducting character of pure arsenene, they have indirect-direct and semiconducting-metallic transitions by applying biaxial strain. We find that B- and N-doped arsenene render p-type semiconducting character, while C- and O-doped arsenene are metallic character. Especially, the C-doped arsenene is spin-polarization asymmetric and can be tuned into the bipolar spin-gapless semiconductor by the external electric field. Moreover, the doping concentration can effectively affect the magnetism of the C-doped system. Finally, we briefly study the chemical molecule adsorbed arsenene. Our results may be valuable for alloyed and doped arsenene sheets applications in mechanical sensors and spintronic devices in the future. PMID:27373712

  9. Theoretical study of the electronic structure with dipole moment calculations of barium monofluoride

    Science.gov (United States)

    Tohme, Samir N.; Korek, Mahmoud

    2015-12-01

    The potential energy curves have been investigated for the 41 lowest doublet and quartet electronic states in the 2s+1Λ± representation below 55,000 cm-1 of the molecule BaF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Twenty-five electronic states have been studied here theoretically for the first time. The crossing and avoided crossing of 20 doublet electronic states have been studied in the region 30,000-50,000 cm-1. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent and transition dipole moments have been calculated in addition to static dipole polarizability of the ground state. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the electronic states up to the vibrational level v=98. The comparison of these values with the theoretical results available in the literature shows a very good agreement.

  10. Application of Plane Wave Method to the Calculation of Electronic States of Nano-Structures

    Institute of Scientific and Technical Information of China (English)

    LI Shu-Shen; XIA Jian-Bai

    2006-01-01

    @@ The electronic states of nano-structures are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The barrier width and the number of plane waves are proposed to be 2.5 times the effective Bohr radius and 15n, respectively, for n-dimensional nano-structures (n = 1, 2, 3). Our proposals can be widely applied in the design of various nano-structure devices.

  11. Electronic structure of the heavy fermion superconductor Ce{sub 2}PdIn{sub 8}: Experiment and calculations

    Energy Technology Data Exchange (ETDEWEB)

    Werwiński, M. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań (Poland); Szajek, A. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland); Ślebarski, A. [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland); Kaczorowski, D., E-mail: D.Kaczorowski@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P. O. Box 1410, 50-950 Wrocław (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland)

    2015-10-25

    The electronic structure of a heavy-fermion superconductor Ce{sub 2}PdIn{sub 8} was investigated by means of X-ray photoelectron spectroscopy (XPS) and ab initio density functional band structure calculations. The Ce 3d core-level XPS spectra point to stable trivalent configuration of Ce atoms that is also reproduced in the band structure calculations within the generalized gradient approximation GGA+U approach. Analysis of the 3d{sup 9}f{sup 2} weight in the 3d XPS spectra within the Gunnarsson-Schönhammer model suggests that the onsite hybridization energy between Ce 4f and the conduction band states, Δ{sub fs}, is ∼120 meV, which is about 30 meV larger than Δ{sub fs} in isostructural Ce{sub 2}TIn{sub 8} compounds with T = Co, Rh, and Ir. Taking into account a Coulomb repulsion U on both the Ce 4f and Pd 4d states in electronic band structure calculations, a satisfactory agreement was found between the calculated density of states (DOS) and the measured valence band XPS spectra. - Highlights: • XPS data validated strong electronic correlations in superconducting Ce{sub 2}PdIn{sub 8}. • DFT calculations reproduced XPS spectra measured for Ce{sub 2}PdIn{sub 8}. • Crucial role of Pd d electrons in the HF behavior of Ce{sub 2}PdIn{sub 8} was established.

  12. The calculation of the electronic structure of deep traps in silicon

    International Nuclear Information System (INIS)

    In the present thesis the LMTO-ASA Green's function method is applied to a real system (Silicon crystal with trap) for the first time. The electronic structure of the point defects for H and He on the tetrahedral (Tp) sites in Si shows agreement with experimental results. Moreover, the theory can distinguish the two Tp sites for S, Se and Te. Then the diffusion of the chalcogen atoms in Si is investigated and the electronic structure of the 3d-transition element ions in Silicon is examined. (BHO)

  13. First-principles calculations of electronic structure on (Ti,Co)O{sub 2} within self-interaction-corrected LDA

    Energy Technology Data Exchange (ETDEWEB)

    Kizaki, H., E-mail: hkizaki@aquarius.mp.es.osaka-u.ac.j [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 567-8531 (Japan); Toyoda, M.; Sato, K. [The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Katayama-Yoshida, H. [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 567-8531 (Japan); The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)

    2009-12-15

    Electronic structure of TiO{sub 2} (rutile) based dilute magnetic semiconductors (DMS) are investigated within self-interaction-corrected local density approximation (SIC-LDA) from first-principles calculation. These results are compared with those calculated within standard LDA. It is found that the calculated band-gap energy in the host TiO{sub 2} is different within the LDA and the SIC-LDA. We find that high-spin state is predicted within the SIC-LDA with oxygen vacancy. The calculated density of states within SIC-LDA is in good agreement with photoemission results.

  14. First principle calculations of structural phase transition and electronic properties in AmTe

    Energy Technology Data Exchange (ETDEWEB)

    Pataiya, Jagdeesh, E-mail: jagdish-pet@yahoo.co.in; Makode, C. [Sagar Institute of Research & Technology, Bhopal, 462041 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Singh, A.; Sanyal, S. P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2015-06-24

    The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl – type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.

  15. LDA + GTB (generalized tight-binding) method for the electronic structure calculations of strongly correlated electron systems: Application for the band structure calculations of p-type cuprates

    Energy Technology Data Exchange (ETDEWEB)

    Korshunov, Maxim M. [L.V. Kirensky Institute of Physics, Siberian Branch of RAS, Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)], E-mail: maxim@mpipks-dresden.mpg.de; Ovchinnikov, Sergey G. [Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)

    2007-09-01

    Mean-field theory of the non-superconducting phase of the high-T{sub c} cuprates is formulated within the effective t-t'-t''-J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation functions beyond Hubbard I approximation are calculated self-consistently taking into account hoppings to the first, the second, and the third neighboring sites, as well as the three-site correlated hoppings. The obtained Fermi surface evolves from hole-pockets at low-doping to large hole-type Fermi surface at higher doping concentrations. Calculated doping dependence of the nodal Fermi velocity, the effective mass and the chemical potential shift are in good agreement with experimental data.

  16. Graphene allotropes: stability, structural and electronic properties from DF-TB calculations

    OpenAIRE

    ENYASHIN A.N.; Ivanovskii, A. L.

    2010-01-01

    Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering of novel graphene-like materials.

  17. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  18. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

    DEFF Research Database (Denmark)

    Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen;

    2010-01-01

    Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical...

  19. All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures

    OpenAIRE

    Olovsson, W.; Tanaka, I.; Mizoguchi, T.; Puschnig, P.; Ambrosch-Draxl, C.

    2009-01-01

    X-ray absorption near-edge structure spectra are calculated by fully solving the electron/core-hole Bethe-Salpeter equation (BSE) in an all-electron framework. We study transitions from shallow core states, including the Mg L2,3 edge in MgO, the Li K edge in the Li halides LiF, LiCl, LiBr, and LiI, as well as Li2O. We illustrate the advantage of the many-body approach over a core-hole supercell calculation. Both schemes lead to strongly bound excitons, but the nonlocal treatment of the electr...

  20. On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ganesh.h@ssi.samsung.com; Bowen, R. Chris [Advanced Logic Lab, Samsung Semiconductor Inc., Austin, TX 78754 (United States)

    2015-10-15

    The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

  1. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

    CERN Document Server

    Gidofalvi, Gergely

    2014-01-01

    Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of the anti-Hermitian contracted Schr{\\"o}dinger equation (ACSE) for the one- and two-electron reduced density matrices (RDMs) to generate an approximate set of natural orbitals for strongly correlated quantum systems. The natural-orbital basis set is truncated to generate a molecule-optimized basis set whose rank matches that of a standard correlation-consistent basis set optimized for the atoms. We show that basis-set truncation by approximate natural orbitals can be viewed as a one-electron unitary transformation of the Hamiltonian operator and suggest an extension of approximate natural-orbital truncations through two-electron unitary transformations of the Hamiltonian operator, such as those employed in the solution of the ACSE. The molecule-optimized basis set from the ACS...

  2. Structural, electronic and optical properties of CdxZn1−xS alloys from first-principles calculations

    International Nuclear Information System (INIS)

    Structural, electronic and optical properties as well as structural phase transitions of ternary alloy CdxZn1−xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of CdxZn1−xS alloys transforms from wurtzite to zinc blende as Cd content of x=0.83. Effect of Cd content on electronic structures of CdxZn1−xS alloys has been studied. The bandgaps of CdxZn1−xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail. - Highlights: • The systematic calculation on structural, electronic and optical properties of ternary CdxZn1−xS alloy are performed. • We build two structures of ternary CdxZn1−xS: wurtzite and zinc blende. • The fundamental bandgap decreases, accompanying this structural phase transition. • We report the structural phase transforms of CdxZn1−xS alloys from wurtzite to zinc blende

  3. Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

    CERN Document Server

    Banerjee, Amartya S; Hu, Wei; Yang, Chao; Pask, John E

    2016-01-01

    The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis set to solve the equations of density functional theory in a discontinuous Galerkin framework. The methodology is implemented in the Discontinuous Galerkin Density Functional Theory (DGDFT) code for large-scale parallel electronic structure calculations. In DGDFT, the basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. Hence, DGDFT combines the key advantage of planewave basis sets in terms of systematic improvability with that of localized basis sets in reducing basis size. A central issue for large-scale calculations, however, is the computation of the electron density from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials si...

  4. Electronic Structure and Elastic Properties of Ti3AlC from First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    DU Yu-Lei

    2009-01-01

    We perform a first-principles study on the electronic structure and elastic properties of Ti3AlC with an antiper-ovskite structure. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of this compound. The elastic constants of Ti_3AlC are derived yielding c_(11)=356 GPa, c_(12)= 55 GPa, c_(44)=157 GPa. The bulk modulus B, shear modulus G and Young's modulus E are determined to be 156, 151 and 342 GPa, respectively. These properties are compared with those of Ti_3AlC_2 and Ti_2AlC with a layered structure in the Ti-Al-C system and Fe_3AlC with the same antiperovskite structure.

  5. Structural determination of vanillin, isovanillin and ethylvanillin by means of gas electron diffraction and theoretical calculations

    Science.gov (United States)

    Egawa, Toru; Kameyama, Akiyo; Takeuchi, Hiroshi

    2006-08-01

    The molecular structures of vanillin (4-hydroxy-3-methoxybenzaldehyde), isovanillin (3-hydroxy-4-methoxybenzaldehyde) and ethylvanillin (3-ethoxy-4-hydroxybenzaldehyde) were determined by means of gas electron diffraction. Among them, vanillin and ethylvanillin have a vanilla odor but isovanillin smells differently. The nozzle temperatures were 125, 173 and 146 °C, for vanillin, isovanillin and ethylvanillin, respectively. The results of MP2 and B3LYP calculations with the 6-31G** basis set were used as supporting information. The MP2 calculations predicted that vanillin and isovanillin have two stable conformers and ethylvanillin has four stable conformers. The electron diffraction data were found to be consistent with these conformational compositions. The determined structural parameters ( rg and ∠ α) of vanillin are as follows: =1.397(4) Å; r(C 1-C aldehyde)=1.471(←) Å; r(C 3-O Me)=1.374(9) Å; r(C 4-O H)=1.361(←) Å; r(O-C Me)=1.428(←) Å; r(C dbnd6 O)=1.214(8) Å; =1.110(11) Å; r(O-H)=0.991(←) Å; ∠C 6-C 1-C 2=120.6(2)°; ∠C 1-C 2-C 3=118.8(←)°; ∠C 1-C 6-C 5=120.1(←)°; ∠C 2-C 1-C aldehyde=122.7(18)°; ∠C 1-C dbnd6 O=119.4(16)°; ∠C 4-C 3-O Me=112.2(12)°; ∠C 3-C 4-O H=119.1(←)°; ∠C 3-O-C=121.7(29)°. Those of isovanillin are as follows: =1.402(4) Å; r(C 1-C aldehyde)=1.479(←) Å; r(C 4-O Me)=1.369(9) Å; r(C 3-O H)=1.357(←) Å; r(O-C Me)=1.422(←) Å; r(C dbnd6 O)=1.221(9) Å; =1.114(14) Å; r(O-H)=0.995(←) Å; ∠C 6-C 1-C 2=120.2(3)°; ∠C 1-C 2-C 3=119.0(←)°; ∠C 1-C 6-C 5=119.9(←)°; ∠C 2-C 1-C aldehyde=124.6(25)°; ∠C 1-C dbnd6 O=121.3(24)°; ∠C 3-C 4-O Me=114.4(12)°; ∠C 4-C 3-O H=121.2(←)°; ∠C 4-O-C=123.8(26)°. Those of ethylvanillin are as follows: =1.397(6) Å; r(C 1-C aldehyde)=1.471(←) Å; r(C 3-O Et)=1.365(13) Å; r(C 4-O H)=1.352(←) Å; r(O-C Et)=1.427(←) Å; r(C-C Et)=1.494(21) Å; r(C dbnd6 O)=1.206(9) Å; =1.109(10) Å; r(O-H)=0.990(←) Å; ∠C 6-C 1-C 2=120.2(3)°;

  6. Electronic structures and magnetism for carbon doped CdSe: Modified Becke-Johnson density functional calculations

    Science.gov (United States)

    Fan, S. W.; Song, T.; Huang, X. N.; Yang, L.; Ding, L. J.; Pan, L. Q.

    2016-09-01

    Utilizing the full potential linearized augment plane wave method, the electronic structures and magnetism for carbon doped CdSe are investigated. Calculations show carbon substituting selenium could induce CdSe to be a diluted magnetic semiconductor. Single carbon dopant could induce 2.00 μB magnetic moment. Electronic structures show the long-range ferromagnetic coupling mainly originates from the p-d exchange-like p-p coupling interaction. Positive chemical pair interactions indicate carbon dopants would form homogeneous distribution in CdSe host. The formation energy implies the non-equilibrium fabricated technology is necessary during the samples fabricated.

  7. First-principles Electronic Structure Calculations for Scintillation Phosphor Nuclear Detector Materials

    Science.gov (United States)

    Canning, Andrew

    2013-03-01

    Inorganic scintillation phosphors (scintillators) are extensively employed as radiation detector materials in many fields of applied and fundamental research such as medical imaging, high energy physics, astrophysics, oil exploration and nuclear materials detection for homeland security and other applications. The ideal scintillator for gamma ray detection must have exceptional performance in terms of stopping power, luminosity, proportionality, speed, and cost. Recently, trivalent lanthanide dopants such as Ce and Eu have received greater attention for fast and bright scintillators as the optical 5d to 4f transition is relatively fast. However, crystal growth and production costs remain challenging for these new materials so there is still a need for new higher performing scintillators that meet the needs of the different application areas. First principles calculations can provide a useful insight into the chemical and electronic properties of such materials and hence can aid in the search for better new scintillators. In the past there has been little first-principles work done on scintillator materials in part because it means modeling f electrons in lanthanides as well as complex excited state and scattering processes. In this talk I will give an overview of the scintillation process and show how first-principles calculations can be applied to such systems to gain a better understanding of the physics involved. I will also present work on a high-throughput first principles approach to select new scintillator materials for fabrication as well as present more detailed calculations to study trapping process etc. that can limit their brightness. This work in collaboration with experimental groups has lead to the discovery of some new bright scintillators. Work supported by the U.S. Department of Homeland Security and carried out under U.S. Department of Energy Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory.

  8. Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar st

  9. Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar stru

  10. First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2014-09-15

    A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

  11. Generalized Pipek-Mezey orbital localization method for electronic structure calculations employing periodic boundary conditions

    CERN Document Server

    Jónsson, Elvar Ö; Puska, Martti; Jónsson, Hannes

    2016-01-01

    An implementation of the generalized Pipek-Mezey method [Lehtola, S.; J\\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] for generating localized orbitals in periodic systems, i.e. Wannier functions, is described. The projector augmented wave (PAW) formalism for the representation of atomic core electrons is included in the implementation, which has been developed within the atomic simulation environment (ASE) software library. The implementation supports several different kinds of representations for the wave function, including real-space grids, plane waves or a linear combination of atomic orbitals. The implementation is tailored to the GPAW program but can easily be adapted to use output from various other electronic structure software packages such as ABINIT, NWChem, or VASP through interfaces in ASE. Generalized Pipek-Mezey Wannier functions (PMWF) are presented for both isolated molecules, as well as systems with periodicity in one, two and three dimensions. The method gives a set of highly localized...

  12. Bonding in elemental boron: a view from electronic structure calculations using maximally localized Wannier functions

    Science.gov (United States)

    Ogitsu, Tadashi; Gygi, Francois; Reed, John; Schwegler, Eric; Galli, Giulia

    2007-03-01

    Boron exhibits the most complex structure of all elemental solids, with more than 300 atoms per unit cell arranged in interconnecting icosahedra, and some crystallographic positions occupied with a probability of less than one. The precise determination of the ground state geometry of boron---the so-called β-boron structure--has been elusive and its electronic and bonding properties have been difficult to rationalize. Using lattice model Monte Carlo optimization techniques and ab-initio simulations, we have shown that a defective, quasi-ordered β solid is the most stable structure at zero as well as finite T. In the absence of partially occupied sites (POS), the perfect β-boron crystal is unstable; the presence of POS lower its internal energy below that of an ordered α-phase, not mere an entropic effect. We present a picture of the intricate and unique bonding in boron based on maximally localized Wannier (MLWF) functions, which indicates that the presence of POS provides a subtle, yet essential spatial balance between electron deficient and fully saturated bonds. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/ LLNL under contract no. W-7405-Eng-48.

  13. Many-body electronic structure calculations of Eu-doped ZnO

    Science.gov (United States)

    Lorke, M.; Frauenheim, T.; da Rosa, A. L.

    2016-03-01

    The formation energies and electronic structure of europium-doped zinc oxide has been determined using DFT and many-body G W methods. In the absence of intrisic defects, we find that the europium-f states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband f -f transitions otherwise forbidden in atomic europium. This result corroborates with recently observed photoluminescence in the visible red region S. Geburt et al. [Nano Lett. 14, 4523 (2014), 10.1021/nl5015553].

  14. Microscopic Calculation of the Inclusive Electron Scattering Structure Function in 16O

    Science.gov (United States)

    Mihaila, Bogdan; Heisenberg, Jochen H.

    2000-02-01

    We calculate the charge form factor and the longitudinal structure function for 16O and compare with the available experimental data, up to a momentum transfer of 4 fm-1. The ground-state correlations are generated using the coupled-cluster [ exp\\(S\\)] method, together with the realistic v18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  15. Microscopic calculation of the inclusive electron scattering structure function in O-16

    CERN Document Server

    Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen

    2000-01-01

    We calculate the charge form factor and the longitudinal structure function for $^{16}$O and compare with the available experimental data, up to a momentum transfer of 4 fm$^{-1}$. The ground state correlations are generated using the coupled cluster [exp(S}] method, together with the realistic v-18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  16. Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra

    Science.gov (United States)

    Sun, Feng; Wang, Li; Stoumpos, Constantinos C.

    2016-08-01

    The synthesis, structure, and characterization of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra are reported. Pb2O[BO2(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb2O[BO2(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb2+ cation should be stereoactive.

  17. Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

    International Nuclear Information System (INIS)

    First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lamé constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. A Initio Lcao Electronic Structure Calculations of Layered Transition Metal Compounds.

    Science.gov (United States)

    Dawson, William G.

    1987-09-01

    Available from UMI in association with The British Library. In this work the electronic structure of three systems of layered transition metal compounds are examined using an ab initio tight binding (LCAO) method using the Xalpha exchange/correlation approximation: group VI ditellurides, group IV trichalcogenides and quaternary copper oxide defect-perovskites. A chemical pseudopotential argument is presented in order to justify the use of a small basis set of atomic orbitals. The group VI transition metal compounds MoTe_2 and WTe _2 show strong metal-metal interactions and MoTe_2 undergoes an unusual phase transition with the lattice parameter perpendicular to the layers decreasing with increasing temperature. The group IV transition metal trichalcogenides provide a useful series for study due to their quasi-1-dimensional character and the occurrence of two closely related structural variants. The atypical compound ZrTe_3 is given special attention because of its apparent semimetallic nature. The final group of compounds studied are the high Tc superconducting ceramics Ba-La-Cu-O and Ba-Y-Cu-O. The technological importance of compounds with zero resistance and showing the Meissner effect (expelling magnetic fields) above liquid nitrogen temperatures and the, as yet, undefined nature of the mechanism of superconductivity stresses the need to carefully examine the electronic structure of these materials. The role of oxygen vacancies, the charge state of the copper ions and the possibility of structural phase transitions are some of the topics considered here. The use of an atomic-orbital basis allows a comparatively straightforward description of the chemical bonding in a crystal--especially useful when the unit cell contains a large number of atoms.

  19. Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA+U and GGA+U calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shi Hongliang [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)] [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Zhang Ping, E-mail: zhang_ping@iapcm.ac.c [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)] [Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); Li Shushen [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Sun Bo [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Wang Baotian [Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006 (China)

    2009-09-21

    The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA)+U and generalized gradient approximation (GGA)+U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA+U approach, most of our calculated results are in good agreement with the experimental data. Therefore, the results obtained by the GGA+U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable.

  20. First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Calculations have been made for single-walled zigzag(n,0) carbon nanotubes containing substitutional boron impurity atoms using ab initio density functional theory.It is found that the formation energies of these nanotubes depend on the tube diameter,as do the electronic properties,and show periodic fea-ture that results from their different π bonding structures compared to those of perfect zigzag carbon nanotubes.When more boron atoms are incorporated into a single-walled zigzag carbon nanotube,the substitutional boron atoms tend to come together to form structure of BC3 nanodomains,and B-doped tubes have striking acceptor states above the top of the valence bands.For the structure of BC3,there are two kinds of configurations with different electronic structures.

  1. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Energy Technology Data Exchange (ETDEWEB)

    Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan [Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809 (Lebanon)

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  2. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Science.gov (United States)

    Tohme, Samir N.; Korek, Mahmoud; Awad, Ramadan

    2015-03-01

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  3. Electronic structure calculations for PrFe4P12 filled skutterudite using Extended Huckel tight-binding method

    CERN Document Server

    Galvan, D H

    2003-01-01

    To get insight into the electronic properties of PrFe4P12 skutterudite, band electronic structure calculations, Total and Projected Density of States, Crystal Orbital Overlap Population and Mulliken Population Analysis were performed. The energy bands yield a semi metallic behavior with a direct gap (at gamma) of 0.02 eV. Total and Projected Density of States provided information of the contribution from each orbital of each atom to the total Density of States. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken Population analysis suggests ionic behavior for this compound.

  4. Prediction of new stable structure, promising electronic and thermodynamic properties of MoS3: Ab initio calculations

    Science.gov (United States)

    Pan, Yong; Guan, Weiming

    2016-09-01

    MoS3 has attracted considerable attention as potential hydrogen storage material due to the interaction between the hydrogen and unsaturated sulfur atoms. However, its structure and physical properties are unknown. By means of first-principles approach and Inorganic crystal structure Database (ISCD), we systematically investigated the structure, relevant physical and thermodynamic properties of MoS3. Phonon dispersion, electronic structure, band structure and heat capacity are calculated in detail. We predicted the orthorhombic B2ab (SrS3-type) and tetragonal P-421m (BaS3-type) structures of MoS3, which prefers to form the SrS3-type (Space group: B2ab, No.41) structure at the ground state. High pressure results in structural transition from SrS3-type structure to BaS3-type structure. This sulfide exhibits a degree of metallic behavior. The calculated heat capacity of MoS3 with SrS3-type structure is about of 39 J/(mol·K).

  5. Contribution of interlayer hybridization to the electronic structure in iron pnictides: a study of EELS and first-principles calculations.

    Science.gov (United States)

    Ma, Chao; Yang, Huaixin; Tian, Huanfang; Shi, Honglong; Wang, Zhiwei; Li, Jianqi

    2013-03-20

    Using electron energy loss spectroscopy (EELS) measurements and first-principles electronic structure calculations, the significant interlayer hybridization between the insulating layers (ReO or Ba) and the conducting FeAs layers was investigated in the layered iron pnictides, which is quite different from the case in the cuprate superconductors. This interlayer hybridization would result in an increase in the bandwidth near the Fermi level and interorbital charge transfer in the Fe 3d orbitals, which subsequently leads to a decrease in the Fe local moment and the modification of the Fermi surface topology. Therefore, a three-dimensional character of the electronic structure due to the interlayer hybridization is expected, as observed in previous experiments. These findings indicate that reduced dimensionality is no longer a necessary condition in the search for high-T(c) superconductors in iron pnictides.

  6. Calculation of electron structure by density function theory and electrochemical process of surface (100) of FeS2

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The electron structure of FeS2 surface (100) was computed by DFT (density function theory) and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the election structure of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed on the surface of the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy.

  7. First-Principles Calculations of Structural, Elastic and Electronic Properties of Tetragonal HfO2 under Pressure

    Institute of Scientific and Technical Information of China (English)

    刘其军; 刘正堂; 冯丽萍

    2011-01-01

    Structural, elastic and electronic properties of tetragonal Hf02 at applied hydrostatic pressure up to 50 GPa have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density- functional theory (DFT). The calculated ground-state properties are in good agreement with previous theoretical and experimental data. Six independent elastic constants of tetragonal Hf02 have been calculated at zero pressure and high pressure. From the obtained elastic constants, the bulk, shear and Young's modulus, Poisson's coefficients, acoustic velocity and Debye temperature have been calculated at the applied pressure. Band structure shows that tetragonal Hf02 is an indirect band gap. The variation of the gap versus pressure is well fitted to a quadratic function.

  8. First-principles calculations of structural, elastic and electronic properties of Li2B12H12

    International Nuclear Information System (INIS)

    Highlights: • The fundamental structural parameters and density of states of Li2B12H12 are calculated. • Elastic constants are obtained by the strain energy–strain curves method. • Polycrystalline elastic moduli, Debye temperature and the average elastic wave velocity are determined. • The mechanical stability and elastic anisotropy are analyzed. - Abstract: We investigate the structural, elastic and electronic properties of Li2B12H12 using the first-principles method. Our calculations show that the lowest energy structure of Li2B12H12 is monoclinic C2/m type. We take the monoclinic C2/m Li2B12H12 as a representative to carry out the corresponding theoretical studies. The independent elastic constants are successfully obtained from the strain energy–strain curve calculations. The Shear and Young‘s moduli, as well as Poisson‘s ratio for ideal polycrystalline Li2B12H12 are calculated. The shear anisotropic factors and elastic anisotropy of Li2B12H12 are analyzed. The Debye temperature and the average elastic wave velocity are derived from theoretical elastic constants. According to the obtained results, the monoclinic C2/m Li2B12H12 is found to be mechanically stable and brittle at zero temperature and zero pressure. Furthermore, the density of states and electron charge density distributions are studied. The insulator Li2B12H12 is a technologically interesting indirect hydrogen storage material for further studies

  9. First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure

    Institute of Scientific and Technical Information of China (English)

    LU Lai-Yu; WEI Dong-Qing; CHEN Xiang-Rong; JI Guang-Fu

    2008-01-01

    Structures and electronic properties of the pentaerythritol (PE) crystal under volume compression up to 0.85Vo are studied by E - V fitting method using density functional theory (DFT). The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio (c/a) with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C-C and C-H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap (X - C) in the range of the researched compression and the band gap is decreased with compression.

  10. Electronic structure of non-centrosymmetric superconductors Re{sub 24}(Nb;Ti){sub 5} by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Winiarski, M.J., E-mail: M.Winiarski@int.pan.wroc.pl

    2014-12-15

    Highlights: • Fully relativistic calculations of electronic structures of Re{sub 24}Nb{sub 5} and Re{sub 24}Ti{sub 5}. • Strong effects of antisymmetric spin–orbit coupling on band structures. • Different, multi-band Fermi surfaces obtained for both systems. • Possible intermediate coupled superconductivity in Re{sub 24}Ti{sub 5}. - Abstract: Electronic structures of superconducting Re{sub 24}Nb{sub 5} and Re{sub 24}Ti{sub 5} have been calculated employing the full-potential local-orbital method within the density functional theory. The investigations were focused on the influence of the antisymmetric spin–orbit coupling on band structures and Fermi surfaces of these non-centrosymmetric systems. The predicted here density of states at the Fermi level for Re{sub 24}Ti{sub 5} is abnormally low with respect to that deduced from previous heat capacity measurements. This discrepancy suggests an intermediate coupled superconducting state in Re{sub 24}Ti{sub 5}. The differences between electronic properties of both compounds could explain more robust superconductivity in the Nb-based material.

  11. First-Principles Calculations of Structural, Electronic and Optical Properties of CaTiO3 Crystal

    Science.gov (United States)

    Medeiros, Subênia; Silva, Jusciane; Albuquerque, Eudenilson; Freire, Valder

    2013-03-01

    The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ - Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at the M' Γ points to the tetragonal phase. I have concluded that the bonding between Ca and TiO2 is mainly ionic and that the TiO2 entities bond covalently. Unlike some perovskites the CaTiO3 does not exhibit a ferroelectric phase transition down to 4.2 K. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.

  12. The structural, elastic, and electronic properties of ZrxNb1−xC alloys from first principle calculations

    International Nuclear Information System (INIS)

    The structural, elastic, electronic, and thermodynamic properties of ZrxNb1−xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of ZrxNb1−xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus (215 GPa) and a higher bulk modulus (294 GPa), with a Zr composition of 0.21. Meanwhile, the Zr0.21 Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  13. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    Science.gov (United States)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  14. Valence electron structure of the(ZrTi)B2 solid solutions calculated by the three models

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The Zr-rich(Zr0.8Ti0.2)B2 and the Ti-rich(Ti0.8Zr0.2)B2 solid solutions are formed when TiB2 and ZrB2 are hot-pressed.To forecast the properties of the two solid solutions,their valence electron structure was analyzed based on the empirical electron theory(EET) of solids and molecules.We used three different models,the average atom model,the average cell model and the real cell model,and compared with the calculation results from the three models.In the real cell model,the lattice constants of the solid solu-tions were supposed to be changed or unchanged.The results showed that different models could only result in slight change in the hybridization levels of the metal atoms in the two solid solutions and little difference between the calculation values.However,they can not change the variant trend of the va-lence electron structure nor the properties of the solid solutions.Thus,the three models and the methods are appropriate and the calculation results are reasonable and consistent.

  15. First-principles calculations of structural, electronic, vibrational, and magnetic properties of C-60 and C48N12 : A comparative study

    NARCIS (Netherlands)

    Xie, RH; Bryant, GW; Jensen, L; Smith, VH

    2003-01-01

    The structural, electronic, vibrational, and magnetic properties of the C48N12 azafullerene and C-60 are comparatively studied from the first-principles calculations. Full geometrical optimization and Mulliken charge analysis are performed. Electronic structure calculations of C48N12 show that the h

  16. Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation

    Institute of Scientific and Technical Information of China (English)

    Yun Jiang-Ni; Zhang Zhi-Yong

    2009-01-01

    This paper investigates the effect of Nb doping on the electronic structure and optical properties of by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory (DFT).The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands(CBs) for Sr2NbxTi1-xO4 with x = 0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes, and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region. The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.

  17. Structural, electronic, and optical properties of ZnO1−xSex alloys using first-principles calculations

    International Nuclear Information System (INIS)

    The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnO1−xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method in the rocksalt (B1) and zincblende (B3) crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO1−xSex are evaluated in the range 0 ≤ x ≤ 1 using Wu—Cohen (WC) generalized gradient approximation (GGA) for the exchange—correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard's law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Electronic band structure and specific features of Sm{sub 2}NiMnO{sub 6} compound: DFT calculation

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic)

    2013-09-15

    The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm{sub 2}NiMnO{sub 6} compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm{sub 2}NiMnO{sub 6} compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn–Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E{sub F}). The calculated density of states at the E{sub F} is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.74, 4.25 and 4.54 mJ/mol K{sup 2} for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. - Highlights: • The compound is metallic with strong hybridization near the Fermi energy. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of two sheets. • The bonding features are analyzed using the electronic charge density.

  19. Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations

    Institute of Scientific and Technical Information of China (English)

    Lü Tie-Yu; Huang Mei-Chun

    2007-01-01

    The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of0.142 eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544 eV respectively, as revealed by calculations performed using GW approximation.

  20. Quantum mechanical first principles calculations of the electronic and magnetic structure of Fe-bearing rock-forming silicates

    International Nuclear Information System (INIS)

    The focus of this thesis is the study of the electronic and magnetic structure of three representatives of the main Fe-bearing rock-forming silicates: Fe2+2Si2O6, almandine Fe2+3Al2(SiO4)3 and andradite Ca3Fe3+2(SiO4)3. For this purpose the quantum mechanical first principles electronic structure calculations are performed by the most efficient DFT method in the local spin-density approximation for calculating spectroscopic data: the spin-polarized self consistent charge X[alpha] method. These minerals have attracted significant attention due to their abundance in the Earth's crust and mantle, and because crystallised silicates are main components of cosmic dust which is the most abundant raw material in the Universe. The specific feature and strength of these investigations consist in the theoretical characterization of these complex systems based on experimental results. This means that, on one hand, experimental spectroscopic and crystallographic data are being used to judge the reliability of the calculations, whereas, on the other hand, experimental data are interpreted and explained by the theoretical results. This work is divided into seven main parts. Chapter 1 is the introduction to the thesis. Chapter 2 describes the theoretical bases, ideas, approximations and advantages of the SCC- X[alpha] method and basics of the art of cluster construction. Chapter 3 considers physical bases of absorption and Moessbauer spectroscopy, crystal field theory, evaluation of the main spectroscopic values within the frames of the SCC- X[alpha] method and magnetic interaction between atoms. In addition, tetragonally, trigonally and angularly distorted octahedral sites with various degrees of the distortions are calculated and analyzed. The electronic and magnetic structures of orthoferrosilite, almandine and andradite are described in Chapters 4, 5 and 6, respectively. In the case of orthoferrosilite the magnetic interactions between the iron spins within the ribbons and

  1. Electron and proton absorption calculations for a graphite/epoxy composite model. [large space structures

    Science.gov (United States)

    Long, E. R., Jr.

    1979-01-01

    The Bethe-Bloch stopping power relations for inelastic collisions were used to determine the absorption of electron and proton energy in cured neat epoxy resin and the absorption of electron energy in a graphite/epoxy composite. Absorption of electron energy due to bremsstrahlung was determined. Electron energies from 0.2 to 4.0 MeV and proton energies from 0.3 to 1.75 MeV were used. Monoenergetic electron energy absorption profiles for models of pure graphite, cured neat epoxy resin, and graphite/epoxy composites are reported. A relation is determined for depth of uniform energy absorption in a composite as a function of fiber volume fraction and initial electron energy. Monoenergetic proton energy absorption profiles are reported for the neat resin model. A relation for total proton penetration in the epoxy resin as a function of initial proton energy is determined. Electron energy absorption in the composite due to bremsstrahlung is reported. Electron and proton energy absorption profiles in cured neat epoxy resin are reported for environments approximating geosynchronous earth orbit.

  2. Structural, electronic and optical properties of ilmenite and perovskite CdSnO{sub 3} from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sesion Jr, P D [Escola de Ciencias e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Henriques, J M [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Barboza, C A; Albuquerque, E L [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil); Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, 60455-970 Fortaleza, Ceara (Brazil); Caetano, E W S, E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Avenida 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)

    2010-11-03

    CdSnO{sub 3} ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at {omega} = 0 and {infinity} were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO{sub 3} polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO{sub 3} does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO{sub 3} with ferroelectric properties.

  3. Structures and Energetics of Protonated Clusters of Methylamine with Phenylalanine Analogs, Characterized by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations.

    Science.gov (United States)

    Kleisath, Elizabeth; Marta, Rick A; Martens, Sabrina; Martens, Jon; McMahon, Terry

    2015-06-25

    Gas-phase clusters of protonated methylamine and phenylalanine (Phe) derivatives have been studied using infrared multiple photon dissociation (IRMPD) spectroscopy in combination with electronic structure calculations at the MP2/aug-cc-pVTZ//B3LYP/6-311+G(d,p) level of theory. Experiments were performed on several Phe derivatives including 4-chloro-l-phenylalanine (4Chloro-Phe), 4-nitro-l-phenylalanine (4Nitro-Phe), 3-cyano-l-phenylalanine (3Cyano-Phe), and 3-trifluoromethyl-l-phenylalanine (3CF3-Phe). Through comparisons between experimental IRMPD spectra and stimulated spectra obtained by electronic structure calculations, charge-solvated structures were found to be prevalent in both 4Chloro-Phe and 4Nitro-Phe, whereas 3Cyano-Phe favored zwitterionic structures and 3-CF3-Phe likely have both zwitterionic and charge-solvated structures present.

  4. Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng

    2009-01-01

    The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

  5. Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

    OpenAIRE

    Tassone, Francesco; Mauri, Francesco; Car, Roberto

    1994-01-01

    We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integ...

  6. First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2

    Institute of Scientific and Technical Information of China (English)

    HOU Xing-Gang; LIU An-Dong; HUANG Mei-Dong; LIAO Bin; WU Xiao-Ling

    2009-01-01

    The electronic structures of Ag-doped rutile and anatase TiO2 are studied by first-principles band calculations based on density funetionai theory with the full-potentiai linearized-augraented-plane-wave method.New occupied bands ore found between the band gaps of both Ag-doped rutile and anatase TiO2.The formation of these new bands Capri be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.

  7. First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

    Science.gov (United States)

    Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

    2016-06-01

    The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

  8. Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling

    Science.gov (United States)

    Korotin, M. A.; Pchelkina, Z. V.; Skorikov, N. A.; Efremov, A. V.; Anisimov, V. I.

    2016-07-01

    Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.

  9. Structural, elastic, electronic and optical properties of various mineral phases of TiO2 from first-principles calculations

    Science.gov (United States)

    Liu, Qi-Jun; Zhang, Ning-Chao; Liu, Fu-Sheng; Liu, Zheng-Tang

    2014-07-01

    Titanium dioxide is well known as a semiconductor material, which attracts a great deal of attention for promising applications in many fields due to its outstanding physical and chemical properties. To investigate the structural, elastic, mechanical, electronic and optical properties of various TiO2 phases systematically, we present the ultrasoft pseudopotential planewave method within local density approximation and generalized gradient approximation, as well as the norm-conserving pseudopotential within hybrid functional B3LYP by first-principles calculations on fluorite, pyrite, rutile, anatase, hollandite, brookite, columbite, cotunnite, bronze and baddeleyite TiO2 phases. The structural parameters of ten phases are calculated, which are shown to be consistent with previous theoretical and experimental data. We obtain the elastic constants of ten phases and then estimate the bulk, shear and Young’s moduli, Poisson’s coefficient and Lamé’s constants using the Voigt-Reuss-Hill approximation. The energy band structures, density of states and charge populations of ten phases were obtained and indicated there is covalency in TiO2. Moreover, the complex dielectric function, refractive index and extinction coefficient of the ten phases were calculated; this data can aid future experimental research.

  10. Curie temperatures of dilute magnetic semiconductors from LDA+U electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sato, K. [ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)]. E-mail: ksato@cmp.sanken.osaka-u.ac.jp; Dederichs, P.H. [IFF, Forschungszentrum Juelich, D-52425 Juelich (Germany); Katayama-Yoshida, H. [ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)

    2006-04-01

    The magnetic properties of dilute magnetic semiconductors (DMS) are calculated by using the local density approximation +U(LDA+U) method. In the LDA+U, occupied d-states in (Ga, Mn)As are predicted at lower energy than in the LDA and p-d exchange interaction explains calculated concentration dependence of Curie temperature very well. In (Ga, Mn)N, unoccupied d states are predicted at higher energy by LDA+U, resulting in higher Curie temperatures than in LDA at high concentrations due to the suppression of the anti-ferromagnetic super-exchange interaction.

  11. Electronic structure of ReO3Me by variable photon energy photoelectron spectroscopy, absorption spectroscopy and density functional calculations.

    Science.gov (United States)

    de Simone, Monica; Coreno, Marcello; Green, Jennifer C; McGrady, Sean; Pritchard, Helen

    2003-03-24

    Valence photoelectron (PE) spectra have been measured for ReO(3)Me using a synchrotron source for photon energies ranging between 20 and 110 eV. Derived branching ratios (BR) and relative partial photoionization cross sections (RPPICS) are interpreted in the context of a bonding model calculated using density functional theory (DFT). Agreement between calculated and observed ionization energies (IE) is excellent. The 5d character of the orbitals correlates with the 5p --> 5d resonances of the associated RPPICS; these resonances commence around 47 eV. Bands with 5d character also show a RPPICS maximum at 35 eV. The RPPICS associated with the totally symmetric 4a(1) orbital, which has s-like character, shows an additional shape resonance with an onset of 43 eV. The PE spectrum of the inner valence and core region measured with photon energies of 108 and 210 eV shows ionization associated with C 2s, O 2s, and Re 4f and 5p electrons. Absorption spectra measured in the region of the O1s edge showed structure assignable to excitation to the low lying empty "d" orbitals of this d(0) molecule. The separation of the absorption bands corresponded with the calculated orbital splitting and their intensity with the calculated O 2p character. Broad bands associated with Re 4d absorption were assigned to (2)D(5/2) and (2)D(3/2) hole states. Structure was observed associated with the C1s edge but instrumental factors prevented firm assignment. At the Re 5p edge, structure was observed on the (2)P(3/2) absorption band resulting from excitation to the empty "d" levels. The intensity ratios differed from that of the O 1s edge structure but were in good agreement with the calculated 5d character of these orbitals. An absorption was observed at 45 eV, which, in the light of the resonance in the 4a(1) RPPICS, is assigned to a 4a(1) --> ne, na(2) transition. The electronic structure established for ReO(3)Me differs substantially from that of TiCl(3)Me and accounts for the difference in

  12. Isolation, Structure, and Electronic Calculations of the Heterofullerene Salt K6C59N

    NARCIS (Netherlands)

    Prassides, Kosmas; Keshavarz-K., Majid; Hummelen, Jan Cornelis; Andreoni, Wanda; Giannozzi, Paolo; Beer, Ernst; Bellavia, Cheryl; Cristofolini, Luigi; González, Rosario; Lappas, Alexandros; Murata, Yasuo; Malecki, Magdalena; Srdanov, Vojislav; Wudl, Fred

    1996-01-01

    An intercalation compound of azafullerene, K6C59N, was prepared and structurally characterized. It is isostructural with the fullerene compound K6C60, adopts a body-centered-cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C59N)6- ions. Density funct

  13. Structural, electronic, and optical properties of ZnO1-xSex alloys using first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    Muhammad Rashid; Fayyaz Hussain; Muhammad Imran; S A Ahmad; N A Noor; M U Sohaib; S M Alay-e-Abbas

    2013-01-01

    The structural,electronic,and optical properties of binary ZnO,ZnSe compounds,and their ternary ZnO1-xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method in the rocksalt (B 1) and zincblende (B3) crystallographic phases.The electronic band structures,fundamental energy band gaps,and densities of states for ZnO1 xSex are evaluated in the range 0 ≤ x ≤ 1 using Wu-Cohen (WC) generalized gradient approximation (GGA) for the exchange-correlation potential.Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard's law.It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data.We establish that the composition dependence of band gap is semi-metallic in B1 phase,while a direct band gap is observed in B3 phase.The calculated density of states is described by taking into account the contribution of Zn 3d,O 2p,and Se 4s,and the optical properties are studied in terms of dielectric functions,refractive index,reflectivity,and energy loss function for the B3 phase and are compared with the available experimental data.

  14. The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

    Energy Technology Data Exchange (ETDEWEB)

    Tucker, Jon R.; Magyar, Rudolph J.

    2012-02-01

    High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms.

  15. A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations

    CERN Document Server

    García-Risueño, Pablo; Oliveira, Micael J T; Andrade, Xavier; Pippig, Michael; Muguerza, Javier; Arruabarrena, Agustin; Rubio, Angel

    2012-01-01

    We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance ---in terms of both numerical complexity and accuracy--- of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelisable routines have been implemented in the first-principle simulation code Octopus to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work.

  16. First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties

    DEFF Research Database (Denmark)

    Vanin, Marco; Gath, Jesper; Thygesen, Kristian Sommer;

    2010-01-01

    The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H-2, O, O-2, N-2, CO, CO2, and H2O......, respectively. In addition to the well known hydrogen passivated armchair and zigzag edges, we find the edges saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation of the zigzag edge by oxygen leads to the formation of metallic states strictly localized on the oxygen atoms...

  17. Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

    Institute of Scientific and Technical Information of China (English)

    Zeng Hui; Zhao Jun; Xiao Xun

    2013-01-01

    Quantum chemical calculations are performed to investigate the equilibrium C-COOH bond distances and the bond dissociation energies (BDEs) for 15 acids.These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP,B3PW91,B3P86,PBE1PBE) and the complete basis set (CBS-Q) method in conjunction with the 6-31 lG** basis as DFT methods have been found to have low basis sets sensitivity for small and medium molecules in our previous work.Comparisons between the computational results and the experimental values reveal that CBS-Q method,which can produce reasonable BDEs for some systems in our previous work,seems unable to predict accurate BDEs here.However,the B3P86 calculated results accord very well with the experimental values,within an average absolute error of 2.3 kcal/mol.Thus,B3P86 method is suitable for computing the reliable BDEs of C-COOH bond for carboxylic acid compounds.In addition,the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of studied compounds are estimated,based on which the relative thermal stabilities of the studied acids are also discussed.

  18. Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

    International Nuclear Information System (INIS)

    Quantum chemical calculations are performed to investigate the equilibrium C—COOH bond distances and the bond dissociation energies (BDEs) for 15 acids. These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP, B3PW91, B3P86, PBE1PBE) and the complete basis set (CBS—Q) method in conjunction with the 6-311G** basis as DFT methods have been found to have low basis sets sensitivity for small and medium molecules in our previous work. Comparisons between the computational results and the experimental values reveal that CBS—Q method, which can produce reasonable BDEs for some systems in our previous work, seems unable to predict accurate BDEs here. However, the B3P86 calculated results accord very well with the experimental values, within an average absolute error of 2.3 kcal/mol. Thus, B3P86 method is suitable for computing the reliable BDEs of C—COOH bond for carboxylic acid compounds. In addition, the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of studied compounds are estimated, based on which the relative thermal stabilities of the studied acids are also discussed. (atomic and molecular physics)

  19. Bis(alpha-diimine)iron complexes: electronic structure determination by spectroscopy and broken symmetry density functional theoretical calculations.

    Science.gov (United States)

    Muresan, Nicoleta; Lu, Connie C; Ghosh, Meenakshi; Peters, Jonas C; Abe, Megumi; Henling, Lawrence M; Weyhermöller, Thomas; Bill, Eckhard; Wieghardt, Karl

    2008-06-01

    The electronic structure of a family comprising tetrahedral (alpha-diimine)iron dichloride, and tetrahedral bis(alpha-diimine)iron compounds has been investigated by Mossbauer spectroscopy, magnetic susceptibility measurements, and X-ray crystallography. In addition, broken-symmetry density functional theoretical (B3LYP) calculations have been performed. A detailed understanding of the electronic structure of these complexes has been obtained. A paramagnetic (St=2), tetrahedral complex [FeII(4L)2], where (4L)1- represents the diamagnetic monoanion N-tert-butylquinolinylamide, has been synthesized and characterized to serve as a benchmark for a Werner-type complex containing a tetrahedral FeIIN4 geometry and a single high-spin ferrous ion. In contrast to the most commonly used description of the electronic structure of bis(alpha-diimine)iron(0) complexes as low-valent iron(0) species with two neutral alpha-diimine ligands, it is established here that they are, in fact, complexes containing two (alpha-diiminato)1-* pi radical monoanions and a high-spin ferrous ion (in tetrahedral N4 geometry) (SFe=2). Intramolecular antiferromagnetic coupling between the pi radical ligands (Srad=1/2) and the ferrous ion (SFe=2) yields the observed St=1 ground state. The study confirms that alpha-diimines are redox noninnocent ligands with an energetically low-lying antibonding pi* lowest unoccupied molecular orbital which can accept one or two electrons from a transition metal ion. The (alpha-diimine)FeCl2 complexes (St=2) are shown to contain a neutral alpha-diimine ligand, a high spin ferrous ion, and two chloride ligands. PMID:18442239

  20. First-principle electronic structure calculations for magnetic moment in iron-based superconductors: An LSDA + negative U study

    Science.gov (United States)

    Nakamura, H.; Hayashi, N.; Nakai, N.; Okumura, M.; Machida, M.

    2009-10-01

    In order to resolve a discrepancy of the magnetic moment on Fe between the experimental and calculation results, we perform first-principle electronic structure calculations for iron-based superconductors LaFeAsO1-x and LiFeAs also show similar SDW. So far, the first-principle calculations on LaFeAsO actually predicted the SDW state as a ground state. However, the predicted magnetic moment (∼2 μB) per an Fe atom is much larger than the observed one (∼0.35 μB) in experiments [2,4]. The authors suggested that the discrepancy can be resolved by expanding U into a negative U range within LSDA + U framework. In this paper, we revisit the discrepancy and clarify why the negative correction is essential in these compounds. See Ref. [5] for the details of calculation data by LSDA + negative U. In the first-principle calculation on compounds including transition metals, the total energy is frequently corrected by “LSDA + U” approach. The parameter U is theoretically re-expressed as U(≡U-J), where U is the on-site Coulomb repulsion (Hubbard U) and J is the atomic-orbital intra-exchange energy (Hund’s coupling parameter) [6]. The parameter U employed in the electronic structure calculations is usually positive. The positivity promotes the localized character of d-electrons and enhances the magnetic moment in the cases of magnetically ordered compounds. Normally, this positive correction successfully works. In choosing the parameter, one can principally extend the parameter U range to a negative region. The negative case [7] is not popular, but it can occur in the following two cases [8]: (i) the Hubbard U becomes negative and (ii) the intra-exchange J is effectively larger than the Hubbard U. The case (i) has been suggested by many authors based on various theoretical considerations. Here, we note that U should be estimated once screening effects on the long-range Coulomb interaction are taken into account. In fact, small U has been reported [9]. Thus, when the

  1. Electronic structure of interstitial hydrogen in lutetium oxide from DFT+U calculations and comparison study with μ SR spectroscopy

    Science.gov (United States)

    da Silva, E. Lora; Marinopoulos, A. G.; Vieira, R. B. L.; Vilão, R. C.; Alberto, H. V.; Gil, J. M.; Lichti, R. L.; Mengyan, P. W.; Baker, B. B.

    2016-07-01

    The electronic structure of hydrogen impurity in Lu2O3 was studied by first-principles calculations and muonium spectroscopy. The computational scheme was based on two methods which are well suited to treat defect calculations in f -electron systems: first, a semilocal functional of conventional density-functional theory (DFT) and secondly a DFT+U approach which accounts for the on-site correlation of the 4 f electrons via an effective Hubbard-type interaction. Three different types of stable configurations were found for hydrogen depending upon its charge state. In its negatively charged and neutral states, hydrogen favors interstitial configurations residing either at the unoccupied sites of the oxygen sublattice or at the empty cube centers surrounded by the lanthanide ions. In contrast, the positively charged state stabilized only as a bond configuration, where hydrogen binds to oxygen ions. Overall, the results between the two methods agree in the ordering of the formation energies of the different impurity configurations, though within DFT+U the charge-transition (electrical) levels are found at Fermi-level positions with higher energies. Both methods predict that hydrogen is an amphoteric defect in Lu2O3 if the lowest-energy configurations are used to obtain the charge-transition, thermodynamic levels. The calculations of hyperfine constants for the neutral interstitial configurations show a predominantly isotropic hyperfine interaction with two distinct values of 926 MHz and 1061 MHz for the Fermi-contact term originating from the two corresponding interstitial positions of hydrogen in the lattice. These high values are consistent with the muonium spectroscopy measurements which also reveal a strongly isotropic hyperfine signature for the neutral muonium fraction with a magnitude slightly larger (1130 MHz) from the ab initio results (after scaling with the magnetic moments of the respective nuclei).

  2. Singlet oxygen generation in PUVA therapy studied using electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Serrano-Perez, Juan Jose; Olaso-Gonzalez, Gloria; Merchan, Manuela [Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia (Spain); Serrano-Andres, Luis, E-mail: Luis.Serrano@uv.es [Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia (Spain)

    2009-06-12

    The ability of furocoumarins to participate in the PUVA (Psoralen + UV-A) therapy against skin disorders and some types of cancer, is analyzed on quantum chemical grounds. The efficiency of the process relies on its capability to populate its lowest triplet excited state, and then either form adducts with thymine which interfere DNA replication or transfer its energy, generating singlet molecular oxygen damaging the cell membrane in photoactivated tissues. By determining the spin-orbit couplings, shown to be the key property, in the intersystem crossing yielding the triplet state of the furocoumarin, the electronic couplings in the triplet-triplet energy transfer process producing the singlet oxygen, and the reaction rates and lifetimes, the efficiency in the phototherapeutic action of the furocoumarin family is predicted as: khellin < 5-methoxypsoralen (5-MOP) < 8-methoxypsoralen (8-MOP) < psoralen < 4,5',8-trimethylpsoralen (TMP) < 3-carbethoxypsoralen (3-CPS), the latter being the most efficient photosensitizer and singlet oxygen generator.

  3. Structural, electronic, elastic and thermal properties of Li{sub 2}AgSb. First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ji-Hong [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Longdong Univ., Qingyang (China). College of Physics and Electronic Engineering; Zhu, Xu-Hui [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education; Ji, Guang-Fu [Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory of Shock Wave and Detonation Physics

    2015-07-01

    Based on the first-principles density functional theory calculations combined with the quasi-harmonic Debye model, the pressure dependencies of the structural, elastic, electronic and thermal properties of Li{sub 2}AgSb were systematically investigated. The calculated lattice parameters and unit cell volume of Li{sub 2}AgSb at the ground state were in good agreement with the available experimental data. The obtained elastic constants, the bulk modulus and the shear modulus revealed that Li{sub 2}AgSb is mechanically stable and behaves in a ductile manner under the applied pressure. The elasticity-relevant properties, the Young's modulus and the Poisson's ratio showed that pressure can enhance the stiffness of Li{sub 2}AgSb and that Li{sub 2}AgSb is mechanically stable up to 20 GPa. The characteristics of the band structure and the partial density of states of Li{sub 2}AgSb were analysed, showing that Li{sub 2}AgSb is a semiconductor with a direct band gap of 217 meV at 0 GPa and that the increasing pressure can make the band structure of Li{sub 2}AgSb become an indirect one. Studies have shown that, unlike temperature, pressure has little effect on the heat capacity and the thermal expansion coefficient of Li{sub 2}AgSb.

  4. Kinetic Formulation of the Kohn-Sham Equations for ab initio Electronic Structure Calculations

    CERN Document Server

    Mendoza, M; Herrmann, H J

    2013-01-01

    We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path versus the typical scale of density gradients (Chapman-Enskog expansion). To derive the approach, we first write the Schr\\"odinger equation as a special case of a Boltzmann equation for a gas of quasi-particles, with the potential playing the role of an external source that generates and destroys particles, so as to drive the system towards the ground state. The ions are treated as classical particles, using the Born-Oppenheimer dynamics, or by imposing concurrent evolution with the electronic orbitals. In order to provide quantitative support to our approach, we implement a discrete (lattice) model and compute, the exchange and correlation energies of simple atoms, and the geometrical configuration of the methane molecule. Excellent agreement with values in the literature is fo...

  5. Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kostko, Oleg; Bravaya, Ksenia; Krylov, Anna; Ahmed, Musahid

    2009-12-14

    We report a combined theoretical and experimental study of ionization of cytosine monomers and dimers. Gas-phase molecules are generated by thermal vaporization of cytosine followed by expansion of the vapor in a continuous supersonic jet seeded in Ar. The resulting species are investigated by single photon ionization with tunable vacuum-ultraviolet (VUV) synchrotron radiation and mass analyzed using reflectron mass spectrometry. Energy onsets for the measured photoionization efficiency (PIE) spectra are 8.60+-0.05 eV and 7.6+-0.1 eV for the monomer and the dimer, respectively, and provide an estimate for the adiabatic ionization energies (AIE). The first AIE and the ten lowest vertical ionization energies (VIEs) for selected isomers of cytosine dimer computed using equation-of-motion coupled-cluster (EOM-IP-CCSD) method are reported. The comparison of the computed VIEs with the derivative of the PIE spectra, suggests that multiple isomers of the cytosine dimer are present in the molecular beam. The calculations reveal that the large red shift (0.7 eV) of the first IE of the lowest-energy cytosine dimer is due to strong inter-fragment electrostatic interactions, i.e., the hole localized on one of the fragments is stabilized by the dipole moment of the other. A sharp rise in the CH+ signal at 9.20+-0.05 eV is ascribed to the formation of protonated cytosine by dissociation of the ionized dimers. The dominant role of this channel is supported by the computed energy thresholds for the CH+ appearance and the barrierless or nearly barrierless ionization-induced proton transfer observed for five isomers of the dimer.

  6. Accurate variational electronic structure calculations with the density matrix renormalization group

    CERN Document Server

    Wouters, Sebastian

    2014-01-01

    During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS controls the size of the corner of the many-body Hilbert space that can be reached. Whereas the MPS ansatz will only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for other finite-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. DMRG and Hartree-Fock theory have an analogous structure. The former can be interpreted a...

  7. SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

    Science.gov (United States)

    Martin-Samos, Layla; Bussi, Giovanni

    2009-08-01

    We present here SaX (Self-energies and eXcitations), a plane-waves package aimed at electronic-structure and optical-properties calculations in the GW framework, namely using the GW approximation for quasi-particle properties and the Bethe-Salpeter equation for the excitonic effects. The code is mostly written in FORTRAN90 in a modern style, with extensive use of data abstraction (i.e. objects). SaX employs state of the art techniques and can treat large systems. The package is released with an open source license and can be also download from http://www.sax-project.org/. Program summaryProgram title: SaX (Self-energies and eXcitations) Catalogue identifier: AEDF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 779 771 No. of bytes in distributed program, including test data, etc.: 4 894 755 Distribution format: tar.gz Programming language: FORTRAN, plus some C utilities Computer: Linux PC, Linux clusters, IBM-SP5 Operating system: Linux, Aix Has the code been vectorised or parallelized?: Yes RAM: depending on the system complexity Classification: 7.3 External routines: Message-Passing Interface (MPI) to perform parallel computations. ESPRESSO ( http://www.quantum-espresso.org) Nature of problem: SaX is designed to calculate the electronic band-structure of semiconductors, including quasi-particle effects and optical properties including excitonic effects. Solution method: The electronic band-structure is calculated using the GW approximation for the self-energy operator. The optical properties are calculated solving the Bethe-Salpeter equation in the GW approximation. The wavefunctions are expanded on a plane-waves basis set, using norm-conserving pseudopotentials. Restrictions: Many objects are non-local matrix represented in plane wave basis

  8. Languages for structural calculations

    International Nuclear Information System (INIS)

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed

  9. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

    Energy Technology Data Exchange (ETDEWEB)

    Enkovaara, J [CSC-IT Center for Science Ltd, PO Box 405 FI-02101 Espoo (Finland); Rostgaard, C; Mortensen, J J; Chen, J; Dulak, M; Glinsvad, C; Hansen, H A; Larsen, A H; Moses, P G; Petzold, V [Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby (Denmark); Ferrighi, L; Kristoffersen, H H [Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark); Gavnholt, J; Olsen, T [Danish National Research Foundation' s Center for Individual Nanoparticle Functionality (CINF), Technical University of Denmark, DK-2800 Kongens Lyngby (Denmark); Haikola, V; Lehtovaara, L [Department of Applied Physics, Aalto University School of Science and Technology, PO Box 11000, FIN-00076 Aalto, Espoo (Finland); Kuisma, M; Ojanen, J [Department of Physics, Tampere University of Technology, PO Box 692, FI-33101 Tampere (Finland); Ljungberg, M [FYSIKUM, Stockholm University, Albanova University Center, SE-10691 Stockholm (Sweden); Lopez-Acevedo, O [Departments of Physics and Chemistry, Nanoscience Center, University of Jyvaeskylae, PO Box 35 (YFL), FI-40014 (Finland)

    2010-06-30

    Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange-correlation functionals, parallelization schemes, {Delta}SCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals. (topical review)

  10. Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

    KAUST Repository

    Zhang, Xuejing

    2014-01-01

    We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

  11. Curie temperature of GaMnN and GaMnAs from LDA-SIC electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Toyoda, Masayuki; Sato, Kazunori; Katayama-Yoshida, Hiroshi [Department of Computational Nanomaterials Design, Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Akai, Hisazumi [Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043 (Japan)

    2006-07-01

    We present the electronic structures, magnetic exchange interactions and Curie temperature (T{sub C}) of GaMnN and GaMnAs calculated by self-interaction-corrected local-density approximation (LDA-SIC). In GaMnAs, the LDA-SIC results of T{sub C} do not differ so much from the LDA results. Both the LDA and LDA-SIC values are in a good agreement with the experimental data. In GaMnN, on the other hand, the ferromagnetic exchange interactions are enhanced due to the suppression of antiferromagnetic super-exchange interaction, resulting in T{sub C} higher than the LDA results. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. A Tensor-product approach for large scale electronic structure calculations using Kohn–Sham density functional theory

    OpenAIRE

    Motamarri, Phani; Gavini, Vikram; Blesgen, Thomas

    2014-01-01

    Quantum-mechanical calculations based on Kohn–Sham density functional theory (DFT) played a significant role in accurately predicting various aspects of materials behavior over the past decade. The Kohn–Sham approach to DFT reduces the many-body Schrodinger (eigen value) problem of interacting electrons into an equivalent problem of noninteracting electrons in an effective mean field that is governed by electron-density. Despite the reduced computational complexity of Kohn–Sham DFT, large-sca...

  13. Nonlocal Pseudopotentials and Long-Range Interactions in Ab Initio Finite-Element Electronic-Structure Calculations

    Science.gov (United States)

    Pask, J. E.; Sterne, P. A.

    2004-03-01

    The finite-element (FE) method is a general approach for the solution of partial differential equations. Like the planewave (PW) method, the FE method is a systematically improvable expansion approach. Unlike the PW method, however, its basis functions are strictly local in real space, which allows for variable resolution in real space and facilitates massively parallel implementation. We discuss the application of the FE method to ab initio electronic-structure calculations.(J.E. Pask, B.M. Klein, C.Y. Fong, and P.A. Sterne, Phys. Rev. B 59), 12352 (1999). In particular, we discuss the use of nonlocal pseudopotentials in bulk calculations, and the handling of long-range interactions in the construction of the Kohn-Sham effective potential and total energy. We show that the total energy converges variationally, and at the optimal theoretical rate consistent with the cubic completeness of the basis. This work was performed under the auspices of the U.S. Department of Energy by University of California, Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

  14. Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

    Science.gov (United States)

    Joshi, Bhawani Datt; Srivastava, Anubha; Honorato, Sara Braga; Tandon, Poonam; Pessoa, Otília Deusdênia Loiola; Fechine, Pierre Basílio Almeida; Ayala, Alejandro Pedro

    2013-09-01

    Oncocalyxone A (C17H18O5) is the major secondary metabolite isolated from ethanol extract from the heartwood of Auxemma oncocalyx Taub popularly known as “pau branco”. Oncocalyxone A (Onco A) has many pharmaceutical uses such as: antitumor, analgesic, antioxidant and causative of inhibition of platelet activation. We have performed the optimized geometry, total energy, conformational study, molecular electrostatic potential mapping, frontier orbital energy gap and vibrational frequencies of Onco A employing ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d, p) basis set. Stability of the molecule arising from hyperconjugative interactions and/or charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-vis spectrum of the compound was recorded in DMSO and MeOH solvent. The TD-DFT calculations have been performed to explore the influence of electronic absorption spectra in the gas phase, as well as in solution environment using IEF-PCM and 6-31G basis set. The 13C NMR chemical shifts have been calculated with the B3LYP/6-311++G(d, p) basis set and compared with the experimental values. These methods have been used as tools for structural characterization of Onco A.

  15. Theoretical study of α-U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties

    International Nuclear Information System (INIS)

    Structural, electronic and magnetic properties were calculated for the optimized α-U/W(110) thin films (TFs) within the density functional theory. Our optimization for 1U/7W(110) shows that the U–W vertical interlayer spacing (ILS) is expanded by 14.0% compared to our calculated bulk W–W ILS. The spin and orbital magnetic moments (MMs) per U atom were found to be enhanced from zero for the bulk of α-U to 1.4 μB and − 0.4 μB at the interface of the 1U/7W(110), respectively. Inversely, our result for 3U/7W(110) TFs shows that the surface U–U ILS is contracted by 15.7% compared to our obtained bulk U–U spacing. The enhanced spin and orbital MMs in the 1U/7W(110) were then found to be suppressed in 3U/7W(110) to their ignorable bulk values. The calculated density of states (DOS) corroborates the enhancement and suppression of the MMs and shows that the total DOS, in agreement with experiment, is dominated in the vicinity of Fermi level by the 5f U states. Proximity and mismatch effects of the nonmagnetic W(110) substrate were assessed and found to be important for this system. - Highlights: ► We model α-U/W(110) thin films by reconstructing an fcc-like structure for α-U(001). ► The fcc-like α-U(001) has a propensity to wet the fcc-like W(110) substrate. ► In contrast to the freestanding α-U(001), α-U/W(110) is not a magnetic system. ► Interatomic U–U distances are more contracted in α-U/W(110) than α-U(001). ► 5f-U-electrons behave itinerantly and predominate the valence bands in α-U/W(110).

  16. Semidirect algorithms in electron propagator calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zakrzewski, V.G.; Ortiz, J.V. [Univ. of New Mexico, Albuquerque, NM (United States)

    1994-12-31

    Electron propagator calculations have been executed with a semi-direct algorithm that generates only a subset of transformed electron repulsion integrals and that takes advantage of Abelian point group symmetry. Diagonal self-energy expressions that are advantageous for large molecules are employed. Illustrative calculations with basis sets in excess of 200 functions include evaluations of the ionization energies of C{sup 2{minus}}{sub 7} and Zn(C{sub 5}H{sub 5}){sub 2}. In the former application, a bound dianion is obtained for a D{sub 3h} structure. In the latter, many final states of the same symmetry are calculated without difficulty.

  17. First Principles Calculations of Structural, Electronic, Thermodynamic and Thermal Properties of BaxSr1-xTe Ternary Alloys

    Science.gov (United States)

    Chelli, S.; Meradji, H.; Amara Korba, S.; Ghemid, S.; El Haj Hassan, F.

    2014-12-01

    The structural, electronic thermodynamic and thermal properties of BaxSr1-xTe ternary mixed crystals have been studied using the ab initio full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) was used for the exchange-correlation potential. Moreover, the recently proposed modified Becke Johnson (mBJ) potential approximation, which successfully corrects the band-gap problem was also used for band structure calculations. The ground-state properties are determined for the cubic bulk materials BaTe, SrTe and their mixed crystals at various concentrations (x = 0.25, 0.5 and 0.75). The effect of composition on lattice constant, bulk modulus and band gap was analyzed. Deviation of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the ternary BaxSr1-xTe alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing, ΔHm as well as the phase diagram. It was shown that these alloys are stable at high temperature. Thermal effects on some macroscopic properties of BaxSr1-xTe alloys were investigated using the quasi-harmonic Debye model, in which the phononic effects are considered.

  18. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

    Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea

  19. Calculation of the yield and tensile strength in the alloying non quenched-tempered steel by the electron structure parameters

    Institute of Scientific and Technical Information of China (English)

    LIU Zhilin; LIN Cheng; LIU Yan; GUO Yanchang

    2005-01-01

    Based on the phase transformations and strengthening mechanisms during roiling, the strength increments △σb under different strengthening mechanisms are calculated with the covalent electron number nA of the strongest bond in phase cells of alloys and the interface electron density difference △ρ matching the interface stress in alloys. The calculation method of the finishing rolling yield strength is proposed, and it is integrated with the proposed calculation formulas of strength of non quenched-tempered steel. Therefore,the general formulas to simultaneously calculate both the finishing rolling strength and the yield strength of the continuous casting-rolling and non quenched-tempered steel are given. Taken the pipeline steel X70 as an example, the predictions of properties and technological parameters are performed before production or online.

  20. First-principles calculations of the structural, electronic and optical properties of cubic B{sub x}Ga{sub 1-x}As alloys

    Energy Technology Data Exchange (ETDEWEB)

    Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-04-15

    Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.

  1. Electronic structure alpha '-NaV2O5 : Wave-function-based embedded-cluster calculations

    NARCIS (Netherlands)

    Hozoi, L; Presura, C; de Graaf, C; Broer, R

    2003-01-01

    Results of ab initio embedded-cluster calculations indicate that the doublet ground state of the V-O-R-V rung originates from a V 3d(xy)(1)-O(R)2p(y)(1)-V 3d(xy)(1) configuration. In the high temperature undistorted geometry the unpaired electron on oxygen is low-spin coupled to the 3d electrons and

  2. First-Principles Calculations Of Electronic Structures of New Ⅲ-Ⅴ Semiconductors: BxGa1-x As and Tlx Ga1-x As alloys

    Institute of Scientific and Technical Information of China (English)

    ZHOU Jing; REN Xiao-Min; HUANG Yong-Qing; WANG Qi; HUANG Hui

    2008-01-01

    We investigate the electronic structures of new semiconductor alloys BxGa1-x As and Tlx Ga1-x As, employing first-principles calculations within the density-functional theory and the generalized gradient approximation.The calculation results indicate that alloying a small Tl content with GaAs will produce larger modifications of the band structures compared to B. A careful investigation of the internal lattice structure relaxation shows that significant bond-length relaxations takes place in both the alloys, and it turns out that difference between the band-gap bowing behaviours for B and Tl stems from the different impact of atomic relaxation on the electronic structure. The relaxed structure yields electronic-structure results, which are in good agreement with the experimental data. Finally, a comparison of formation enthalpies indicates that the production Tlx Ga1-x As with Tl concentration of at least 8% is possible.

  3. Ab initio calculations of mechanical, thermodynamic and electronic structure properties of mullite, iota-alumina and boron carbide

    Science.gov (United States)

    Aryal, Sita Ram

    The alumino-silicate solid solution series (Al 4+2xSi2-2 xO10-x) is an important class of ceramics. Except for the end member (x=0), Al2 SiO5 the crystal structures of the other phases, called mullite, have partially occupied sites. Stoichiometric supercell models for the four mullite phases 3Al2O 3 · 2SiO2 · 2Al 2O3 · SiO2, 4 Al2O3· SiO 2, 9Al2O3 · SiO2, and iota-Al2 O3 (iota-alumina) are constructed starting from experimentally reported crystal structures. A large number of models were built for each phase and relaxed using the Vienna ab initio simulation package (VASP) program. The model with the lowest total energy for a given x was chosen as the representative structure for that phase. Electronic structure and mechanical properties of mullite phases were studied via first-principles calculations. Of the various phases of transition alumina, iota-Al 2O3 is the least well known. In addition structural details have not, until now, been available. It is the end member of the aluminosilicate solid solution series with x=1. Based on a high alumina content mullite phase, a structural model for iota- Al2O3 is constructed. The simulated x-ray diffraction (XRD) pattern of this model agrees well with a measured XRD pattern. The iota-Al2 O3 is a highly disordered ultra-low-density phase of alumina with a theoretical density of 2854kg/m3. Using this theoretically constructed model, elastic, thermodynamic, electronic, and spectroscopic properties of iota-Al2 O3 have been calculated and compared it with those of alpha- Al2O3 and gamma- Al2O3. Boron carbide (B4C) undergoes an amorphization under high velocity impacts. The mechanism of amorphization is not clear. Ab initio methods are used to carry out large-scale uniaxial compression simulations on two polytypes of stoichiometric boron carbide (B4C), B 11C-CBC, and B12- CCC where B11C or B12 is the 12-atom icosahedron and CBC or CCC is the three-atom chain. The simulations were performed on large supercells of 180 atoms

  4. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    Energy Technology Data Exchange (ETDEWEB)

    Tohme, S.N. [Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809 (Lebanon); Korek, M., E-mail: fkorek@yahoo.com [Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809 (Lebanon)

    2013-01-02

    Highlights: Black-Right-Pointing-Pointer Potential energy curves of 29 electronic states of YbRb molecule are calculated. Black-Right-Pointing-Pointer We investigated the spectroscopic constants T{sub e}, R{sub e}, {omega}{sub e}, B{sub e}. Black-Right-Pointing-Pointer The rovibrational constants E{sub v}, B{sub v}, D{sub v}, R{sub min}, and R{sub max} have been calculated. Black-Right-Pointing-Pointer We studied 26 new electronic states for the first time. -- Abstract: Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation {sup 2s+1}{Lambda}{sup (+/-)} of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency {omega}{sub e}, the internuclear distance R{sub e} and the electronic energy with respect to the ground state T{sub e} have been calculated. The eigenvalues E{sub v}, the rotational constant B{sub v}, and the abscissas of the turning points R{sub min} and R{sub max} have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  5. Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen.

    Science.gov (United States)

    Andrews, Lester; Wang, Xuefeng; Gong, Yu; Kushto, Gary P; Vlaisavljevich, Bess; Gagliardi, Laura

    2014-07-17

    Reactions of laser-ablated U atoms with N2 molecules upon codeposition in excess argon or neon at 4 K gave intense NUN and weak UN absorptions. Annealing produced progressions of new absorptions for the UN2(N2)1,2,3,4,5 and UN(N2)1,2,3,4,5,6 complexes. The neon-to-argon matrix shift decreases with increasing NN ligation and therefore the number of noble gas atoms left in the primary coordination sphere around the NUN molecule. Small matrix shifts are observed when the secondary coordination layers around the primary UN2(N2)1,2,3,4,5 and UN(N2)1,2,3,4,5,6 complexes are changed from neon-to-argon to nitrogen. Electronic structure, energy, and frequency calculations provide support for the identification of these complexes and the characterization of the N≡U≡N and U≡N core molecules as terminal uranium nitrides. Codeposition of U with pure nitrogen produced the saturated U(NN)7 complex, which UV irradiation converted to the NUN(NN)5 complex with slightly lower frequencies than found in solid argon.

  6. Electronic Structures of S/C-Doped TiO2 Anatase (101 Surface: First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Qili Chen

    2014-01-01

    Full Text Available The electronic structures of sulfur (S or carbon (C-doped TiO2 anatase (101 surfaces have been investigated by density functional theory (DFT plane-wave pseudopotential method. The general gradient approximation (GGA + U (Hubbard coefficient method has been adopted to describe the exchange-correlation effects. All the possible doping situations, including S/C dopants at lattice oxygen (O sites (anion doping, S/C dopants at titanium (Ti sites (cation doping, and the coexisting of anion and cation doping, were studied. By comparing the formation energies, it was found that the complex of anion and cation doping configuration forms easily in the most range of O chemical potential for both S and C doping. The calculated density of states for various S/C doping systems shows that the synergistic effects of S impurities at lattice O and Ti sites lead a sharp band gap narrowing of 1.35 eV for S-doped system comparing with the pure TiO2 system.

  7. Electronic structure and optical properties of V- and Nb-doped ZnO from hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Wei; Liu, Yanyu; Guo, Junfu; Wu, Ping, E-mail: pingwu@tju.edu.cn

    2015-02-05

    Highlights: • A systematical investigation has been performed for Nb and V-doped ZnO system. • Hybrid functional results are in good agreement with experimental values. • Both V and Nb doping shows strong absorptions in visible light region. • The V doping has a critical point for optical absorption while Nb doping does not. • Both V and Nb doping shows significant optical anisotropy. - Abstract: The electronic structure and optical properties of multiple donors V and Nb doped ZnO were systematically investigated using the hybrid functional calculations. The localized states form near the Fermi level and decrease with the doping concentration of V, while Nb doping gives an opposite trend. Significant visible light absorptions were obtained from both V and Nb doping, while the variation trend of optical properties with the doping concentration shows obvious difference. Additionally, V doped ZnO prefers to absorb the polarized light along (0 0 1) direction, while Nb doping enhance the absorption along (1 0 0) direction. These results provide useful predictions to design doping strategy for ZnO materials in photoelectric and photocatalytic applications.

  8. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

  9. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

    2014-04-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m{sub Gd}) is given up to sixth order series versus of (J{sub 11}(Gd–Gd)/k{sub B}T). The Néel temperature T{sub N} is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method.

  10. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    Science.gov (United States)

    Tohme, S. N.; Korek, M.

    2013-01-01

    Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation 2s+1Λ(+/-) of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. The eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  11. Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

    2012-07-01

    We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

  12. First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen

    Institute of Scientific and Technical Information of China (English)

    Zhang Ming; Zhang Chuan-Hui; Shen Jiang

    2011-01-01

    Aiming at developing p-type semiconductors and modulating the band gap for photoelectronic devices and band engineering, we present the ab initio numerical simulation of the effect of codoping ZnO with Al, N and Mg on the crystal lattice and electronic structure. The simulations are based on the Perdew-Burke-Ernzerhof generalised-gradient approximation in density functional theory. Results indicate that electrons close to the Fermi level transfer effectively when Al, Mg, and N replace Zn and O atoms, and the theoretical results were consistent with the experiments. The addition of Mg leads to the variation of crystal lattice, expanse of energy band, and change of band gap. These unusual properties are explained in terms of the computed electronic structure, and the results show promise for the development of next-generation photoconducting devices in optoelectronic information science and technology.

  13. Calculation of the Energy-Band Structure of the Kronig-Penney Model Using the Nearly-Free and Tightly-Bound-Electron Approximations

    Science.gov (United States)

    Wetsel, Grover C., Jr.

    1978-01-01

    Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)

  14. Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

    OpenAIRE

    Hornos, Tamas; Gali, Adam; Svensson, Bengt G.

    2011-01-01

    Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers

  15. Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations

    KAUST Repository

    Nazir, Safdar

    2011-03-01

    Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA+U method antiferromagnetic ordering is found to be favorable. © 2011 Elsevier B.V. All rights reserved.

  16. Electronic Structure and Optical Property Analysis of Al/Ga-Codoped ZnO through First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Chieh-Cheng Chen

    2016-03-01

    Full Text Available Using density functional theory and the Hubbard U method, we investigated the geometric structure, electronic structure, and optical property of Al/Ga-codoped ZnO. A 3 × 3 × 3 ZnO supercell was used to construct Al- and Ga-monodoped ZnO structures and Al/Ga-codoped ZnO (AGZO structures. All three structures showed n-type conduction, and the optical band gaps were larger than that of pure ZnO. For a given impurity concentration, Ga impurities contribute more free carriers than Al impurities in AGZO. However, the presence of Al impurities improves the transmittance. These results can theoretically explain the factors that influence the electrical and optical properties.

  17. Calculation and Analysis of Valence Electron Structure of Mo2C and V4C3 in Hot Working Die Steel

    Institute of Scientific and Technical Information of China (English)

    LIU Yan; LIU Zhi-lin; ZHANG Cheng-wei

    2006-01-01

    Taking the hot working die steel (HWDS) 4Cr3Mo2NbVNi as an example, the phase electron structures (PES) and the biphase interface electron structures (BIES) of Mo2C and V4C3, which are two kinds of important carbides precipitated during tempering in steel were calculated, on the basis of the empirical electron theory of solids and molecules and the improved TFD theory. The influence of Mo2C and V4C3 on the mechanical properties of HWDS has been analyzed at electron structure level, and the fundamental reason that the characteristic of the PES and the BIES of carbides decides the behavior of them has been revealed.

  18. A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers

    CERN Document Server

    Powell, B J; Bernstein, N; Brake, K; McKenzie, Ross H; Meredith, P; Pederson, M R

    2016-01-01

    We report first principles density functional calculations for hydroquinone (HQ), indolequinone (IQ) and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of bio-macromolecules with important biological functions (including photoprotection) and with potential for certain bioengineering applications. We have used the DeltaSCF (difference of self consistent fields) method to study the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Delta_HL. We show that Delta_HL is similar in IQ and SQ but approximately twice as large in HQ. This may have important implications for our understanding of the observed broad band optical absorption of the eumelanins. The possibility of using this difference in Delta_HL to molecularly engineer the electronic properties of eumelanins is discussed. We calculate the infrared and Raman spectra of the three redox forms from first principles. Each of the molecules ...

  19. Electronic structure and bonding in the RhC molecule by all-electron ab initio HF–Cl calculations and mass spectrometric measurements

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    1984-01-01

    In the present study we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of the 2Sigma+ ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement...... with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4d orbitals of Rh with the 2s and 2p orbitals of C. The bond is a triple bond composed of two pi bonds and one sigma bond. The 5s electron of Rh hardly participates in the bond formation. It is located...

  20. Nonlinear stability of E centers in Si1-xGex: electronic structure calculations

    OpenAIRE

    Chroneos, A.; Bracht, H; Jiang, C; Uberuaga, B. P.

    2008-01-01

    Electronic structure calculations are used to investigate the binding energies of defect pairs composed of lattice vacancies and phosphorus or arsenic atoms (E centers) in silicon-germanium alloys. To describe the local environment surrounding the E center we have generated special quasirandom structures that represent random silicon-germanium alloys. It is predicted that the stability of E centers does not vary linearly with the composition of the silicon-germanium alloy. Interestingly, we p...

  1. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds

    Indian Academy of Sciences (India)

    N Boukhris; H Meradji; S Amara Korba; S Drablia; S Ghemid; F El Haj Hassan

    2014-08-01

    The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange–correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The calculated structural parameters are in reasonable agreement with the available experimental and theoretical data. The electronic band structure shows that the fundamental energy gap is direct (L–L) for all the compounds. Thermal effects on some macroscopic properties of these compounds are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, bulk modulus, heat capacity, volume expansion coefficient and Debye temperature with temperature and pressure are obtained successfully. The effect of spin–orbit interaction is found to be negligible in determining the thermal properties and leads to a richer electronic structure.

  2. DFT calculations for the high-temperature structure of (EDO-TTF){sub 2}PF{sub 6}: Identification of an electronic molecular dimer

    Energy Technology Data Exchange (ETDEWEB)

    Iwano, Kaoru [Graduate University for Advanced Studies, Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba 305-0801 (Japan); Shimoi, Yukihiro, E-mail: y.shimoi@aist.go.j [Nanotechnology Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba 305-8568 (Japan)

    2009-02-01

    Density-functional theory (DFT) calculations are performed based on the high-temperature structure of (EDO-TTF){sub 2}PF{sub 6}, a quasi-one-dimensional molecular compound that shows both thermal and photoinduced phase transitions. In this structure, the EDO-TTF molecules are one-dimensionally aligned, accompanied with weak dimerization. Contrary to a common sense, our DFT calculations reveal that the pair having a shorter mutual distance has a weaker intermolecular coupling than the pair with a longer one; the latter is appropriate to be called an electronic dimer. We also estimate the corresponding transfer energies and discuss their relevance to spin correlations and optical excitations.

  3. First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO{sub 3} and calcite CaCO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Brik, M.G., E-mail: brik@fi.tartu.e [Institute of Physics, University of Tartu, Riia 142, Tartu 51014, Tartu (Estonia)

    2011-02-15

    Detailed ab initio calculations of the structural, electronic, optical and elastic properties of two crystals - magnesite (MgCO{sub 3}) and calcite (CaCO{sub 3}) - are reported in the present paper. Both compounds are important natural minerals, playing an important role in the carbon dioxide cycling. The optimized crystal structures, band gaps, density of states diagrams, elastic constants, optical absorption spectra and refractive indexes dependence on the wavelength all have been calculated and compared, when available, with literature data. Both crystals are indirect band compounds, with calculated band gaps of 5.08 eV for MgCO{sub 3} and 5.023 eV for CaCO{sub 3}. Both values are underestimated by approximately 1.0 eV with respect to the experimental data. Although both crystals have the same structure, substitution of Mg by Ca ions leads to certain differences, which manifest themselves in noticeable change in the electronic bands profiles and widths, shape of the calculated absorption spectra, and values of the elastic constants. Response of both crystals to the applied hydrostatic pressure was analyzed in the pressure range of phase stability, variations of the lattice parameters and characteristic interionic distances were considered. The obtained dependencies of lattice constants and calculated band gap on pressure can be used for prediction of properties of these two hosts at elevated pressures that occur in the Earth's mantle. -- Research highlights: {yields} Ab initio calculations of physical properties of MgCO{sub 3} and CaCO{sub 3} were performed. {yields} Changes of the calculated properties with replacement of Mg by Ca were followed. {yields} Pressure dependence of the structural and electronic properties was analyzed. {yields} Good agreement with experimental data was demonstrated.

  4. First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

    KAUST Repository

    Noor, Naveed Ahmed

    2010-10-01

    Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.

  5. Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,3,5,6-tetrafluoropyridine in its ground and excited electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Sheu, Hong-Li; Boopalachandran, Praveenkumar [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894 (United States); Laane, Jaan, E-mail: laane@chem.tamu.edu [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States)

    2015-07-29

    Highlights: • The structures of 2,3,5,6-tetrafluoropyridine for its S{sub 0} and S{sub 1}(π, π{sup ∗}) states have been calculated. • TFPy is rigidly planar in its ground electronic state, but is quasi-planar and floppy in S{sub 1}. • The barrier to planarity is 30 cm{sup −1} in the excited state. • The observed vibrational frequencies for both states agree well with the computations. • A ring-bending potential energy function for the S{sub 1}(π, π{sup ∗}) state was proposed. - Abstract: Infrared and Raman spectra of 2,3,5,6-tetrafluoropyridine (TFPy) were recorded and vibrational frequencies were assigned for its S{sub 0} electronic ground states. Ab initio and density functional theory (DFT) calculations were used to complement the experimental work. The lowest electronic excited state of this molecule was investigated with ultraviolet absorption spectroscopy and theoretical CASSCF calculations. The band origin was found to be at 35,704.6 cm{sup −1} in the ultraviolet absorption spectrum. A slightly puckered structure with a barrier to planarity of 30 cm{sup −1} was predicted by CASSCF calculations for the S{sub 1}(π, π{sup ∗}) state. Lower frequencies for the out-of-plane ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.

  6. Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

    KAUST Repository

    Schwingenschlögl, Udo

    2010-07-02

    We use ab-initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe2As2, the parent compound of the hole-doped iron pnictide superconductors (K,Ba)Fe2As2, for the tetragonal I4/mmm as well as the orthorhombic Fmmm structure. In comparison to full potential linear augmented plane wave calculations, we obtain significantly smaller magnetic energies. This finding is remarkable, since the augmented spherical wave method, in general, is known for a most reliable description of magnetism. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Electronic structure of lithium borocarbide as a cathode material for a rechargeable Li-ion battery: First-principles calculation

    Science.gov (United States)

    Xu, Qiang; Ban, Chunmei; Dillon, Anne; Wei, Suhuai; Zhao, Yufeng

    2011-03-01

    Traditional cathode materials, such as transition-metal oxides, are heavy, expensive, and often not benign. Therefore, alternative materials without transition metal elements are highly desirable in order to design high-capacity Li-ion batteries of light weight and low price. Here we report on potential application of the LiBC compound as cathode materials, in which graphene-like BC sheets are intercalated by Li ions. The crystal structure and properties of LiBC were firstly reported by Wörle et al. in 1995. Importantly, it was found that the 75% Li ions can be retrieved out of the compound without changing the layered structure. We have performed first-principles calculations based on density functional theory, as implemented in the Vienna Ab-initio Simulation Package. According to our calculation, the layered Li x BC structure can be well preserved at x > 0.5 . Thereversibleelectrochemicalreaction , LiBC Li 0.5 , gives an energy capacity of 609mAh/g and an open-circuit voltage of 2.42V. The volume change is only about 5% during the charging and discharging process. All these results point to a potentially promising application of LiBC as a novel cathode material for high-capacity Li-ion batteries in replacement of the transition metal oxides.

  8. First-principles calculation of structural and electronic properties of memantine (Alzheimer's disease) and adamantane (anti-flu) drugs

    Science.gov (United States)

    Middleton, Kirsten; Zhang, Guoping; George, Thomas F.

    2012-02-01

    Memantine is currently used as a treatment for mild to severe Alzheimer's disease, although its functionality is complicated. Using various density functional theory calculations and basis sets, we first examine memantine alone and then add ions which are present in the human body. This provides clues as to how the compound may react in the calcium ion channel, where it is believed to treat the disease. In order to understand the difference between calcium and magnesium ions interacting with memantine, we compute the electron affinity of each complex. We find that memantine is more strongly attracted to magnesium ions than calcium ions within the channel. By observing the HOMO-LUMO gap within memantine in comparison to adamantane, we find that memantine is more excitable than the anti-flu drug. We believe these factors to affect the efficiency of memantine as a treatment of Alzheimer's disease.

  9. Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

    Directory of Open Access Journals (Sweden)

    Alexander L. Ivanovskii

    2008-01-01

    Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

  10. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S{sub 1}(π,π{sup *}) electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: laane@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.

  11. First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO 3 and calcite CaCO 3

    Science.gov (United States)

    Brik, M. G.

    2011-02-01

    Detailed ab initio calculations of the structural, electronic, optical and elastic properties of two crystals - magnesite (MgCO 3) and calcite (CaCO 3) - are reported in the present paper. Both compounds are important natural minerals, playing an important role in the carbon dioxide cycling. The optimized crystal structures, band gaps, density of states diagrams, elastic constants, optical absorption spectra and refractive indexes dependence on the wavelength all have been calculated and compared, when available, with literature data. Both crystals are indirect band compounds, with calculated band gaps of 5.08 eV for MgCO 3 and 5.023 eV for CaCO 3. Both values are underestimated by approximately 1.0 eV with respect to the experimental data. Although both crystals have the same structure, substitution of Mg by Ca ions leads to certain differences, which manifest themselves in noticeable change in the electronic bands profiles and widths, shape of the calculated absorption spectra, and values of the elastic constants. Response of both crystals to the applied hydrostatic pressure was analyzed in the pressure range of phase stability, variations of the lattice parameters and characteristic interionic distances were considered. The obtained dependencies of lattice constants and calculated band gap on pressure can be used for prediction of properties of these two hosts at elevated pressures that occur in the Earth's mantle.

  12. Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benkabou, M. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, H. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Département de Physique, Faculté des Sciences, Université Hassiba Benbouali, Chlef 02000 (Algeria); Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); and others

    2015-10-25

    First-principle calculations are performed to predict the electronic structure and elastic and magnetic properties of CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys. The calculations employ the full-potential linearized augmented plane wave. The exchange-correlations are treated within the generalized gradient approximation of Perdew–Burke and Ernzerhof (GGA-PBE). The electronic structure calculations show that these compounds exhibit a gap in the minority states band and are clearly half-metallic ferromagnets, with the exception of the CoRhMnAl and CoRhMnGa, which are simple ferromagnets that are nearly half metallic in nature. The CoRhMnGe and CoRhMnSi compounds and their magnetic moments are in reasonable agreement with the Slater-Pauling rule, which indicates the half metallicity and high spin polarization for these compounds. At the pressure transitions, these compounds undergo a structural phase transition from the Y-type I → Y-type II phase. We have determined the elastic constants C{sub 11}, C{sub 12} and C{sub 44} and their pressure dependence, which have not previously been established experimentally or theoretically. - Highlights: • Based on DFT calculations, CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • The mechanical properties were investigated.

  13. Fermi surface of MoO2 studied by angle-resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations

    Science.gov (United States)

    Moosburger-Will, Judith; Kündel, Jörg; Klemm, Matthias; Horn, Siegfried; Hofmann, Philip; Schwingenschlögl, Udo; Eyert, Volker

    2009-03-01

    A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the band structure using angle-resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations. For the latter, the full-potential augmented spherical wave method has been applied. Very good agreement between the experimental and theoretical results is found. In particular, all Fermi surface sheets are correctly identified by all three approaches. Previous controversies concerning additional holelike surfaces centered around the Z and B points could be resolved; these surfaces were artifacts of the atomic-sphere approximation used in the old calculations. Our results underline the importance of electronic structure calculations for the understanding of MoO2 and the neighboring rutile-type early transition-metal dioxides. This includes the low-temperature insulating phases of VO2 and NbO2 , which have crystal structures very similar to that of molybdenum dioxide and display the well-known prominent metal-insulator transitions.

  14. The First Principles Calculation of Structural, Electronic and Magnetic Properties of MnXY (x = Ru, rh and Y = Ga, Ge, Sb) Alloys

    Science.gov (United States)

    Moniri, S. M.; Nourbakhsh, Z.; Mostajabodaavati, M.

    The structural, electronic and magnetic properties of MnXY (X = Ru, Rh and Y = Ga, Ge, Sb) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction Ueff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA+U with the Slater-Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

  15. Investigation of the electron structure of ZnO by the GGA and mBJ calculations associated with the characterization techniques AES and EELS

    Science.gov (United States)

    Mokadem, A.; Bouslama, M.; Benhelal, O.; Assali, A.; Ghaffour, M.; Chelahi Chikr, Z.; Boulenouar, K.; Boubaia, A.

    2014-03-01

    The semiconductor ZnO of large gap of 3,4 eV is of great interest for the technological applications as chemical sensors, UV light emission, optical memories, laser emission, solar cells, etc. These applications depend on the electron structure of material. We adopt the density functional theory (DFT) calculation by using the program Wien2K, within the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ) for studying the electron behavior of ZnO. The features of the valence band derived from the hybridization of Zn-3d and O-2p states. The electron charge density calculated by these simulation methods indicates a charge transfer between zinc and oxygen inducing a difference in electronegativity between both species (Zn and O), responsible to ionic character of bonding in ZnO. The predictions based on the GGA and mBJ calculations are confirmed by the results of the experimental spectroscopic analysis Auger Electron Spectroscopy (AES) and Electron Energy Loss Spectroscopy (EELS).

  16. Effects of H on Electronic Structure and Ideal Tensile Strength of W: A First-Principles Calculation

    Institute of Scientific and Technical Information of China (English)

    LIU Yue-Lin; ZHOU Hong-Bo; JIN Shuo; ZHANG Ying; LU Guang-Hong

    2010-01-01

    @@ We investigate the structure,energetics,and the ideal tensile strength of tungsten(W)with hydrogen(14)using a first-principles method.Both density of states(DOS)and the electron localization function(ELF)reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable.The firstprinciples computational tensile test(FPCTT)shows that the ideal tensile strength is 29.1 GPa at the strain of14% along the[001]direction for the intrinsic W,while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W.These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak.

  17. Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles

    Science.gov (United States)

    Fatma, Shaheen; Bishnoi, Abha; Singh, Vineeta; Al-Omary, Fatmah A. M.; El-Emam, Ali A.; Pathak, Shilendra; Srivastava, Ruchi; Prasad, Onkar; Sinha, Leena

    2016-04-01

    Quantum chemical calculations of geometrical structure, energy and vibrational wavenumbers of a novel functionalized pyrido-pyrimidine compound (a prospective antibacterial agent), chemically known as 6-Methyl,13,14,15-Trihydro-14-(4-Nitrophenyl)pyrido[1,2-a:1‧,2‧-a‧] pyrido[2″,3″-d:6″,5″-d‧]dipyrimidine-13,15-dione (C24H16N6O4), were carried out, using B3LYP/6311++G(d,p) method. Comprehensive interpretation of the infrared and Raman spectra of the compound under study is based on potential energy distribution. A good coherence between experimental and theoretical wavenumbers shows the preciseness of the assignments. NLO properties like the dipole moment, polarizability, first static hyperpolarizability and molecular electrostatic potential surface have been calculated to get a better cognizance of the properties of the title compound. Molecular docking results reveal that the title compound exhibit inhibitory activity against Staphylococcus aureus.

  18. Hydrogen insertion effects on the electronic structure of equiatomic MgNi traced by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [CNRS, ICMCB, UPR 9048, Pessac (France); Bordeaux Univ., Pessac (France). ICMCB, UPR 9048; Al Alam, Adel F.; Ouaini, Naim [Univ. Saint Esprit de Kaslik (USEK), Jounieh (Lebanon). URA GREVE, CSR-USEK

    2013-01-15

    For equiatomic MgNi which can be hydrogenated up to the composition MgNiH{sub 1.6} at an absorption/desorption temperature of 200 C, the effects of hydrogen absorption are approached with the model structures MgNiH, MgNiH{sub 2} and MgNiH{sub 3}. From full geometry optimization and calculated cohesive energies obtained within DFT, the MgNiH{sub 2} composition close to the experimental limit is identified as most stable. Charge density analysis shows an increasingly covalent character of hydrogen: MgNiH(H{sup -0.67}) {yields} MgNiH{sub 2}(H{sup -0.63}) {yields} MgNiH{sub 3}(H{sup -0.55}). While Mg-Ni bonding prevails in MgNi and hydrogenated model phases, extra itinerant low-energy Ni states appear when hydrogen is introduced signaling Ni-H bonding which prevails over Mg-H as evidenced from total energy calculations and chemical bonding analyses. (orig.)

  19. Electronic structure and mechanical properties of ternary ZrTaN alloys studied by ab initio calculations and thin-film growth experiments

    Science.gov (United States)

    Abadias, G.; Kanoun, M. B.; Goumri-Said, S.; Koutsokeras, L.; Dub, S. N.; Djemia, Ph.

    2014-10-01

    The structure, phase stability, and mechanical properties of ternary alloys of the Zr-Ta-N system are investigated by combining thin-film growth and ab initio calculations. Zr1-xTaxN films with 0≤x≤1 were deposited by reactive magnetron cosputtering in Ar +N2 plasma discharge and their structural properties characterized by x-ray diffraction. We considered both ordered and disordered alloys, using supercells and special quasirandom structure approaches, to account for different possible metal atom distributions on the cation sublattice. Density functional theory within the generalized gradient approximation was employed to calculate the electronic structure as well as predict the evolution of the lattice parameter and key mechanical properties, including single-crystal elastic constants and polycrystalline elastic moduli, of ternary Zr1-xTaxN compounds with cubic rocksalt structure. These calculated values are compared with experimental data from thin-film measurements using Brillouin light scattering and nanoindentation tests. We also study the validity of Vegard's empirical rule and the effect of growth-dependent stresses on the lattice parameter. The thermal stability of these Zr1-xTaxN films is also studied, based on their structural and mechanical response upon vacuum annealing at 850 °C for 3 h. Our findings demonstrate that Zr1-xTaxN alloys with Ta fraction 0.51⩽x⩽0.78 exhibit enhanced toughness, while retaining high hardness ˜30 GPa, as a result of increased valence electron concentration and phase stability tuning. Calculations performed for disordered or ordered structures both lead to the same conclusion regarding the mechanical behavior of these nitride alloys, in agreement with recent literature findings [H. Kindlund, D. G. Sangiovanni, L. Martinez-de-Olcoz, J. Lu, J. Jensen, J. Birch, I. Petrov, J. E. Greene, V. Chirita, and L. Hultman, APL Materials 1, 042104 (2013), 10.1063/1.4822440].

  20. Comparative Study Between GGA and LDA Approximation Using First- Principles Calculations of Structural, Electronic, Optical and Vibrational Properties of CaTiO3 Crystal

    Science.gov (United States)

    Medeiros, Subenia; Araujo, Maeva

    2015-03-01

    The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ- Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at theM - Γ points to the tetragonal phase. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature, and the dielectric response is dominated by low frequency (ν ~ 90cm-1) polar optical modes in which cation motion opposes oxygen motion. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.

  1. Electronic structure and optical properties of F-doped β-Ga2O3 from first principles calculations

    Science.gov (United States)

    Jinliang, Yan; Chong, Qu

    2016-04-01

    The effects of F-doping concentration on geometric structure, electronic structure and optical property of β-Ga2O3 were investigated. All F-doped β-Ga2O3 with different concentrations are easy to be formed under Ga-rich conditions, the stability and lattice parameters increase with the F-doping concentration. F-doped β-Ga2O3 materials display characteristics of the n-type semiconductor, occupied states contributed from Ga 4s, Ga 4p and O 2p states in the conduction band increase with an increase in F-doping concentration. The increase of F concentration leads to the narrowing of the band gap and the broadening of the occupied states. F-doped β-Ga2O3 exhibits the sharp band edge absorption and a broad absorption band. Absorption edges are blue-shifted, and the intensity of broad band absorption has been enhanced with respect to the fluorine content. The broad band absorption is ascribed to the intra-band transitions from occupied states to empty states in the conduction band. Project supported by the Innovation Project of Shandong Graduate Education, China (No. SDYY13093) and the National Natural Science Foundation of China (No. 10974077).

  2. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab

    2013-08-29

    Density functional theory (DFT) and density functional perturbation theory (DFPT) were applied to study the structural, electronic, and optical properties of a (Na2-xCux)Ta4O11 solid solution to accurately calculate the band gap and to predict the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red-shift of the band gap from 4.58 eV (calculated 4.94 eV) to 2.76 eV (calculated 2.60 eV) as copper content increased from 0 to 83.3%. The band gap narrowing in these materials, compared to Na2Ta4O11, results from the incorporation of new occupied electronic states, which are strongly localized on the Cu 3d orbitals, and is located within 2.16-2.34 eV just above the valence band of Na2Ta4O11. These new occupied states, however, possess an electronic character localized on Cu, which makes hole mobility limited in the semiconductor. © 2013 American Chemical Society.

  3. Ab initio calculations on the structural, mechanical, electronic, dynamic, and optical properties of semiconductor half-Heusler compound ZrPdSn

    Energy Technology Data Exchange (ETDEWEB)

    Ciftci, Yasemin Oe. [Gazi Univ., Ankara (Turkey). Dept. of Physics; Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics

    2016-05-01

    The structural, mechanical, electronic, dynamic, and optical properties of the ZrPdSn compound crystallising into the MgAgAs structure are investigated by the ab initio calculations based on the density functional theory. The lattice constant, bulk modulus, and first derivative of bulk modulus were obtained by fitting the calculated total energy-atomic volume results to the Murnaghan equation of state. These results were compared to the previous data. The band structure and corresponding density of states (DOS) were also calculated and discussed. The elastic properties were calculated by using the stress-strain method, which shows that the MgAgAs phase of this compound is mechanically stable. The presented phonon dispersion curves and one-phonon DOS confirms that this compound is dynamically stable. In addition, the heat capacity, entropy, and free energy of ZrPdSn were calculated by using the phonon frequencies. Finally, the optical properties, such as dielectric function, reflectivity function, extinction coefficient, refractive index, and energy loss spectrum, were obtained under different pressures.

  4. Theoretical calculation and experimental study of influence of oxygen vacancy on the electronic structure and hemocompatibility of rutile TiO2

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In this work,the relationship between electronic structure and hemocompatibility of oxygen deficient rutile TiO2-x was studied by both theoretical calculation and experimental study. Based on the local density functional theory,first-principals method was performed to calculate the electronic structure of rutile TiO2 with different oxygen vacancy concentration. In the range of less than 10% of (or equal) physically realistic O vacancy concentration,the band gap of rutile TiO2 increases with increasing O vacancy concentration,leading the TiO2 changes from a p-type to an n-type semiconductor. The valance band of TiO2 is predominated by O 2p orbital,while the conduction band is occupied by Ti 3d orbital for different O vacancy concentration. The O vacancy results in the occupation of electrons at the bottom of conduction band of TiO2,and the donor density increases with increasing O vacancy concentration. When materials come in contact with blood,the n-type semiconductor feature of oxygen deficient TiO2-x with the bottom of conduction band occupied by electrons would prevent charge transfer from fibrinogen into the surface of materials,thus inhibiting the aggregation and activation of platelets,therefore improving the hemocompatibility of rutile TiO2-x.

  5. Theoretical calculation and experimental study of influence of oxygen vacancy on the electronic structure and hemocompatibility of rutile TiO2

    Institute of Scientific and Technical Information of China (English)

    LEI YiFeng; LENG YongXiang; YANG Ping; WAN GuoJiang; HUANG Nan

    2009-01-01

    In this work, the relationship between electronic structure and hemocompatibility of oxygen deficient rutile TiO2-x was studied by both theoretical calculation and experimental study. Based on the local den-sity functional theory, first-principals method was performed to calculate the electronic structure of rutile TiO2 with different oxygen vacancy concentration. In the range of less than 10% of (or equal) physically realistic O vacancy concentration, the band gap of rutile TiO2 increases with increasing O vacancy con-centration, leading the TiO2 changes from a p-type to an n-type semiconductor. The valance band of TiO2 is predominated by O 2p orbital, while the conduction band is occupied by Ti 3d orbital for different O vacancy concentration. The O vacancy results in the occupation of electrons at the bottom of conduction band of TiO2, and the donor density increases with increasing O vacancy concentration. When materials come in contact with blood, the n-type semiconductor feature of oxygen deficient TiO2-xwith the bottom of conduction band occupied by electrons would prevent charge transfer from fibrinogen into the surface of materials, thus inhibiting the aggregation and activation of plateleta, therefore improving the hemo-compatibility of rutile TiO2-x.

  6. Two ferromagnetic azido-bridged copper(II) complexes studied by first-principle electronic-structure calculation

    Science.gov (United States)

    Zhang, Y. S.; Yao, K. L.; Liu, Z. L.

    2005-09-01

    The electronic structures of two ferromagnetic polynuclear copper(II) complexes, derived from end-to-end azido ligand and tridentate (NNN donor) Schiff base ligand, have been studied using the full-potential linearized augmented plane-wave method based on the density-functional theory. They are [Cu(L1)(μ-1,3-N3)]n(ClO4)n (1) and [Cu(L2)(μ-1,3-N3)]n(ClO4)n (2). The result shows that the spin populations in these two complexes are mainly distributed on the equatorial planes of a square pyramidal that surround the copper(II) ions. There are large and positive spin populations on copper(II) ions, small and positive spin populations on the three nitrogen atoms of tridentate Schiff base ligand, and the two terminal nitrogen atoms of asymmetrical end-to-end azido ligand, while weak and negative spin populations on the central nitrogen atoms of asymmetrical end-to-end azido ligand. Ferromagnetic coupling through the asymmetrical azido ligand in these two complexes has been mainly attributed to the spin delocalization, also with weak spin-polarization effect.

  7. Two ferromagnetic azido-bridged copper(ll) complexes studied by first-principle electronic-structure calculation.

    Science.gov (United States)

    Zhang, Y S; Yao, K L; Liu, Z L

    2005-09-22

    The electronic structures of two ferromagnetic polynuclear copper(II) complexes, derived from end-to-end azido ligand and tridentate (NNN donor) Schiff base ligand, have been studied using the full-potential linearized augmented plane-wave method based on the density-functional theory. They are [Cu(L1)(micro-1,3-N3)]n(ClO4)n (1) and [Cu(L2)(micro-1,3-N3)]n(ClO4)n (2). The result shows that the spin populations in these two complexes are mainly distributed on the equatorial planes of a square pyramidal that surround the copper(II) ions. There are large and positive spin populations on copper(II) ions, small and positive spin populations on the three nitrogen atoms of tridentate Schiff base ligand, and the two terminal nitrogen atoms of asymmetrical end-to-end azido ligand, while weak and negative spin populations on the central nitrogen atoms of asymmetrical end-to-end azido ligand. Ferromagnetic coupling through the asymmetrical azido ligand in these two complexes has been mainly attributed to the spin delocalization, also with weak spin-polarization effect. PMID:16392483

  8. Self-healing diffusion quantum Monte Carlo algorithms: direct reduction of the fermion sign error in electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Reboredo, Fernando A [ORNL; Hood, Randolph Q. [Lawrence Livermore National Laboratory (LLNL); Kent, Paul R [ORNL

    2009-01-01

    We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution function generated in a DMC calculation, to i) project-out a multi-determinant expansion of the fixed node ground state wave-function and ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting-trial wave-functions. We argue in favor of the conjecture that removing the kink of the fixed-node ground-state wave-function at the node improves the resulting wave-function nodal structure. If this conjecture is valid, then the noise in the fixed-noded wave function resulting from finite sampling would play a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these conjectures, we propose a method to improve both single determinant and multi-determinant expressions of the trial wave-function that can be generalized to other wave-function forms such as pfaffians. We test the method in a model system where a near analytical solution can be found. Comparing the DMC calculations with the exact solutions, we find that the trial wave-function is systematically improved. The overlap of the optimized trial wave-function and the exact ground state converges to 100\\% even starting from wave-functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an approximation optimal effective non-interacting density-functional-like nodal potential whose existence was predicted in a previous publication [Phys. Rev. B 77 245110 (2008)]. Tests of the method are extended to a model system with a full Coulomb

  9. Research of the structural and electronic properties of VN/AlN/VN and AlN/VN/AlN based on DFT calculation

    Science.gov (United States)

    Díaz F, J. H.; Espitia R, M. J.; Rodriguez Martínez, J. A.

    2016-08-01

    We investigated the structural, electronic, and magnetic properties of AlN/VN/AlN and VN/AlN/VN interlayers in the wurtzite structure, via first-principles calculations using the psuedopotential method within density functional theory (DFT) as implemented in the Quantum ESPRESSO code. The total energy calculation showed that the VN/AlN/VN interlayer is energetically more favorable than the AlN/VN/AlN one. Analysis of the density of states showed that the interlayers exhibit a metallic behavior that essentially comes from the hybridization and polarization of states V-d and N-p across the Fermi level. The interlayers exhibit magnetic properties, with a magnetic moment of 4μβ/cell. Due to these properties, the superlattices can potentially be used in the field of spintronics.

  10. Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy

    OpenAIRE

    Coehoorn, R.; Haas, C.; Dijkstra, J.; Flipse, C.J.F.; de Groot, R. A.; Wold, A.

    1987-01-01

    The band structures of the semiconducting layered compounds MoSe2, MoS2, and WSe2 have been calculated self-consistently with the augmented-spherical-wave method. Angle-resolved photoelectron spectroscopy of MoSe2 using He I, He II, and Ne I radiation, and photon-energy-dependent normal-emission photoelectron spectroscopy using synchrotron radiation, show that the calculational results give a good description of the valence-band structure. At about 1 eV below the top of the valence band a dis...

  11. Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-09-06

    This work reports refinements of the energetic ordering of the known low-energy structures of sulfate-water clusters SO42- (H2O)n (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second order Møller-Plesset theory. Harmonic zero point energy (ZPE), included at the B3LYP/6-311++G** level, was found to have a significant effect on the energetic ordering. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPE’s, even alters the global minimum for n = 4.

  12. Electronic structure calculations of mercury mobilization from mineral phases and photocatalytic removal from water and the atmosphere

    International Nuclear Information System (INIS)

    Mercury is a hazardous environmental pollutant mobilized from natural sources, and anthropogenically contaminated and disturbed areas. Current methods to assess mobility and environmental impact are mainly based on field measurements, soil monitoring, and kinetic modelling. In order to understand in detail the extent to which different mineral sources can give rise to mercury release it is necessary to investigate the complexity at the microscopic level and the possible degradation/dissolution processes. In this work, we investigated the potential for mobilization of mercury structurally trapped in three relevant minerals occurring in hot spring environments and mining areas, namely, cinnabar (α-HgS), corderoite (α-Hg3S2Cl2), and mercuric chloride (HgCl2). Quantum chemical methods based on density functional theory as well as more sophisticated approaches are used to assess the possibility of a) direct photoreduction and formation of elemental Hg at the surface of the minerals, providing a path for ready release in the environment; and b) reductive dissolution of the minerals in the presence of solutions containing halogens. Furthermore, we study the use of TiO2 as a potential photocatalyst for decontamination of polluted waters (mainly Hg2+-containing species) and air (atmospheric Hg0). Our results partially explain the observed pathways of Hg mobilization from relevant minerals and the microscopic mechanisms behind photocatalytic removal of Hg-based pollutants. Possible sources of disagreement with observations are discussed and further improvements to our approach are suggested. - Highlights: • Mercury mobilization pathways from three Hg bearing minerals were studied. • Their electronic properties were analysed using quantum mechanical modelling. • Cinnabar and corderoite are not photodegradable, but mercuric chloride is. • The trend is reversed for dissolution induced by the presence of halogen couples. • Photocatalytic removal of Hg from air and

  13. Study by electronic structure calculations of the radiation damage in the UO2 nuclear fuel: behaviour of the point defects and fission gases

    International Nuclear Information System (INIS)

    Uranium dioxide (UO2) is worldwide the most widely used fuel in nuclear plants in the world and in particular in pressurized water reactors (PWR). In-pile the fission of uranium nuclei creates fission products and point defects in the fuel. The understanding of the evolution of these radiation damages requires a multi-scale modelling approach of the nuclear fuel, from the scale of the pellet to the atomic scale. We used an electronic structure calculation method based on the density functional theory (DFT) to model radiation damage in UO2 at the atomic scale. A Hubbard-type Coulomb interaction term is added to the standard DFT formalism to take into account the strong correlations of the 5f electrons in UO2. This method is used to study point defects with various charge states and the incorporation and diffusion of krypton in uranium dioxide. This study allowed us to obtain essential data for higher scale models but also to interpret experimental results. In parallel of this study, three ways to improve the state of the art of electronic structure calculations of UO2 have been explored: the consideration of the spin-orbit coupling neglected in current point defect calculations, the application of functionals allowing one to take into account the non-local interactions such as van der Waals interactions important for rare gases and the use of the Dynamical Mean Field Theory combined to the DFT method in order to take into account the dynamical effects in the 5f electron correlations. (author)

  14. First principles phase transition, elastic properties and electronic structure calculations for cadmium telluride under induced pressure: density functional theory, LDA, GGA and modified Becke-Johnson potential

    Science.gov (United States)

    Kabita, Kh; Maibam, Jameson; Indrajit Sharma, B.; Brojen Singh, R. K.; Thapa, R. K.

    2016-01-01

    We report first principles phase transition, elastic properties and electronic structure for cadmium telluride (CdTe) under induced pressure in the light of density functional theory using the local density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) potential. The structural phase transition of CdTe from a zinc blende (ZB) to a rock salt (RS) structure within the LDA calculation is 2.2 GPa while that within GGA is found to be at 4 GPa pressure with a volume collapse of 20.9%. The elastic constants and parameters (Zener anisotropy factor, Shear modulus, Poisson’s ratio, Young’s modulus, Kleinmann parameter and Debye’s temperature) of CdTe at different pressures of both the phases have been calculated. The band diagram of the CdTe ZB structure shows a direct band gap of 1.46 eV as predicted by mBJ calculation which gives better results in close agreement with experimental results as compared to LDA and GGA. An increase in the band gap of the CdTe ZB phase is predicted under induced pressure while the metallic nature is retained in the CdTe RS phase.

  15. Structural, electronic and optical properties of pure and Ni2+-doped CdI2 layered crystals as explored by ab initio and crystal field calculations

    International Nuclear Information System (INIS)

    Influence of impurity Ni2+ ions on optical absorption spectra of layered CdI2 single crystals has been considered for localized level of doping. Optical properties of CdI2:Ni2+ crystals were modeled using two independent approaches: (i) DFT-based ab initio calculations and (ii) semi-empirical crystal field theory. The former method allowed for locating the Ni2+ 3d states with respect to the host's band structure, providing a link between the properties of impurity and host itself. The latter method allowed for calculations of crystal field splitting of the Ni2+ LS terms, giving an opportunity to assign the main bands in the absorption spectrum of the doped crystal. To increase accuracy in calculating the point charge contribution to the crystal field parameters (CFP), contributions of all crystal lattice ions located at a distance of up to 72.999 A from the Ni ion were included into the crystal lattice sums. The crystal field Hamiltonian was diagonalized in the space of 25 wave functions of the spin-triplet terms 3F, 3P and the spin-singlet terms 1S, 1D, 1G of the 3d8 electron configuration of Ni2+ ion. Additional calculations of the band structure and optical functions were performed to reveal the structure of the energy bands, their role in the formation of optical properties of this system in the overlapping impurity-ligand effects. Electron density distribution in the space between atoms before and after doping was compared; hybridization of the Ni 3d states with iodine 5p states was demonstrated. The role of the crystal anisotropy in the observed effects is discussed.

  16. First-principles calculations of vacancy effects on structural and electronic properties of TiC sub x and TiN sub x

    CERN Document Server

    Dridi, Z; Ruterana, P; Aourag, H

    2002-01-01

    First-principles calculations have been used to study the effect of vacancies on the structural and electronic properties in substoichiometric TiC sub x and TiN sub x. The effect of vacancies on equilibrium volumes, bulk moduli, electronic band structures and density of states of the substoichiometric phases was studied using a full-potential linear augmented plane-wave method. A model structure of eight-atom supercells with ordered vacancies within the carbon and nitrogen sublattices is used. We find that the lattice parameters of the studied stoichiometries in both TiC sub x and TiN sub x are smaller than that of ideal stoichiometric TiC and TiN. Our results for the variation of the lattice parameters and the bulk moduli for TiC sub x are found to be in good agreement with experiment. The variation of the energy gaps with the atomic concentration ratio shows that these compounds present the same trends. Results for TiC sub x are compared to a recent full-potential calculation with relaxed 16-atom supercells...

  17. Relativistic calculations of atomic structure

    OpenAIRE

    Fricke, Burkhard

    1984-01-01

    A review of relativistic atomic structure calculations is given with a emphasis on the Multiconfigurational-Dirac-Fock method. Its problems and deficiencies are discussed together with the contributions which go beyond the Dirac-Fock procedure.

  18. Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations.

    Science.gov (United States)

    Zapata-Rivera, Jhon; Caballol, Rosa; Calzado, Carmen J

    2011-04-30

    A computational strategy to analyze Cu-O(2) adducts based on the use of difference-dedicated configuration interaction (DDCI) calculations is presented. The electronic structure, vertical gaps and nature of the metal-O(2) interaction, and the extension of the charge transfer between both fragments have been investigated. Relative stabilities between isomers are determined from triplet states CCSD(T) calculations. The key point of the here proposed strategy rests on the use of a rationally designed active space, containing only those orbitals, which optimize the interaction pathways between LCu and O(2) fragments. The procedure has been tested on a broad set of model and synthetic biomimetic systems, the results compared with previous theoretical evaluations and/or available experimental data. Our study indicates that this strategy can be considered as an alternative approach to multireference second-order perturbation theory methods to deal with this type of systems with remarkable biradical nature.

  19. Electronic structure and optical properties of the nonlinear optical crystal Pb{sub 4}O(BO{sub 3}){sub 2} by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Pan, Shilie, E-mail: slpan@ms.xjb.ac.cn [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Yu, Hongwei [Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Lee, Ming-Hsien [Department of Physics, Tamkang University, Taipei 25137, Taiwan (China)

    2013-02-15

    Pb{sub 4}O(BO{sub 3}){sub 2} has a layered-type arrangement with optimally aligned BO{sub 3} triangles. The optical band gap is 3.317 eV obtained via the extrapolation method from the UV-vis-IR optical diffuse reflectance spectrum, consequently the absorption edge is about 374 nm. Density functional calculations using a generalized gradient approximation were utilized to investigate the electronic structures and optical properties of Pb{sub 4}O(BO{sub 3}){sub 2}. The calculated band structures show a direct gap of 2.608 eV, which is in agreement with the experimental optical band gap. A delocalized {pi} bonding of BO{sub 3} triangles and the stereo-effect of the lone pair 6s{sup 2} of lead cations are studied in electron densities. The birefringence is about 0.039-0.061 with the wavelength larger than about 375 nm. The calculated second-order susceptibility d{sub 24}=3.5 d{sub 36} (KDP) which is well consistent with the powder SHG intensity. - Graphical abstract: The density of state (DOS) show that the bottom of the valence bands is mainly derived from of the lone pair 6s{sup 2} of Pb{sup 2+}, and the top of the valence band is attributed to the hybridization orbitals from B-O groups. Calculated electronic structures indicate that the BO{sub 3} group with typical delocalization {pi} orbitals and strongly distorted lead oxygen polyhedra with highly asymmetric lobes on lead cations make a large SHG effect in Pb{sub 4}O(BO{sub 3}){sub 2}. Highlights: Black-Right-Pointing-Pointer Lone pair effect on Pb{sup 2+} and delocalization {pi} orbital in BO{sub 3} group is studied. Black-Right-Pointing-Pointer The combination of PbO{sub n} (n=3,4,5) and BO{sub 3} group makes Pb{sub 4}O(BO{sub 3}){sub 2} a large SHG effect. Black-Right-Pointing-Pointer Pb{sub 4}O(BO{sub 3}){sub 2} is a direct gap material with the gap 2.608 eV by the ab initio method. Black-Right-Pointing-Pointer The calculated birefringence is about 0.039-0.061 with the wavelength of about 375 nm. Black

  20. Electronic structure of CuGeO{sub 3} in the spin-Peierls phase: Calculation within the LDA and LDA+U scheme

    Energy Technology Data Exchange (ETDEWEB)

    Nisikawa, Yunori [Department of Material Science, Osaka City University, Sumiyoshi-ku, Osaka 558-8585 (Japan)]. E-mail: nisikawa@sci.osaka-cu.ac.jp; Usuda, Manabu [Masago 1-4-8, Ibaraki, Osaka, 567-0851 (Japan); Oguri, Akira [Department of Material Science, Osaka City University, Sumiyoshi-ku, Osaka 558-8585 (Japan)

    2007-03-15

    The electronic structure of CuGeO{sub 3} in the spin-Peierls (SP) phase with the space group of Bbcm is calculated for the first time within the local-density approximation (LDA) and the LDA+U scheme where the local 3d-3d Coulomb interaction U is introduced on the Cu sites. Although the insulating antiferromagnetic solution is obtained in the LDA, the obtained bandgap of 0.19eV and a magnetic moment of 0.39{mu}{sub B}/Cu are much smaller than the experimental bandgap of 3.7eV and the magnetic moment of 0.7{mu}{sub B}/Cu, respectively. With the value of U=6.7eV determined using an electron spectroscopy, the LDA+U calculation yields a charge-transfer bandgap of 1.63eV and gives a magnetic moment of 0.72{mu}{sub B}/Cu. The essential electronic and magnetic properties of CuGeO{sub 3} in the SP phase can be described by means of the LDA+U scheme.

  1. Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations.

    Science.gov (United States)

    Thanthiriwatte, K Sahan; Wang, Xuefeng; Andrews, Lester; Dixon, David A; Metzger, Jens; Vent-Schmidt, Thomas; Riedel, Sebastian

    2014-03-20

    Laser-ablated Th atoms react with F2 in condensing noble gases to give ThF4 as the major product. Weaker higher frequency infrared absorptions at 567.2, 564.8 (576.1, 573.8) cm(-1), 575.1 (582.7) cm(-1) and 531.0, (537.4) cm(-1) in solid argon (neon) are assigned to the ThF, ThF2 and ThF3 molecules based on annealing and photolysis behavior and agreement with CCSD(T)/aug-cc-pVTZ vibrational frequency calculations. Bands at 528.4 cm(-1) and 460 cm(-1) with higher fluorine concentrations are assigned to the penta-coordinated species (ThF3)(F2) and ThF5(-). These bands shift to 544.2 and 464 cm(-1) in solid neon. The ThF5 molecule has the (ThF3)(F2) Cs structure and is essentially the unique [ThF3(+)][F2(-)] ion pair based on charge and spin density calculations. Electron capture by (ThF3)(F2) forms the trigonal bipyramidal ThF5(-) anion in a highly exothermic process. Extensive structure and frequency calculations were also done for thorium oxyfluorides and Th2F4,6,8 dimer species. The calculations provide the ionization potentials, electron affinities, fluoride affinities, Th-F bond dissociation energies, and the energies to bind F2 and F2(-) to a cluster as well as dimerization energies.

  2. Electronic structure and optical properties of Cs2HgCl4: DFT calculations and X-ray photoelectron spectroscopy measurements

    Science.gov (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Parasyuk, O. V.; Fedorchuk, A. O.; Khyzhun, O. Y.

    2016-10-01

    A high-quality single crystal of cesium mercury tetrabromide, Cs2HgCl4, was synthesized by using the vertical Bridgman-Stockbarger method and its electronic structure was studied from both experimental and theoretical viewpoints. In particular, X-ray photoelectron spectra were measured for both pristine and Ar+ ion-bombarded Cs2HgCl4 single crystal surfaces. The present XPS measurements indicate that the Cs2HgCl4 single crystal surface is sensitive with respect to Ar+ ion-bombardment: such a treatment changes substantially its elemental stoichiometry. With the aim of exploring total and partial densities of states within the valence band and conduction band regions of the Cs2HgCl4 compound, band-structure calculations based on density functional theory (DFT) using the augmented plane wave + local orbitals (APW + lo) method as incorporated within the WIEN2k package are performed. The calculations indicate that the Cl 3p states are the principal contributors in the upper portion of the valence band, while the Hg 5d and Cs 5p states dominate in its lower portion. In addition, the calculations allow for concluding that the unoccupied Cl p and Hg s states are the main contributors to the bottom of the conduction band. Furthermore, main optical characteristics of Cs2HgCl4, namely dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity, are elucidated based on the DFT calculations.

  3. Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr-Sn system from first-principles calculations

    Science.gov (United States)

    Liu, Shuai; Zhan, Yongzhong; Wu, Junyan; Wei, Xuanchen

    2015-11-01

    The structural, phase stabilities, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr-Sn system are investigated by using first-principles method. The equilibrium lattice constants, enthalpy of formation (ΔHform) and elastic constants are obtained and compared with available experimental and theoretical data. The configuration of Zr4Sn is measured with reasonable precision. The ΔHform of five hypothetical structures are obtained in order to find possible metastable phase for Zr-Sn system. The mechanical properties, including bulk modulus, shear modulus, Young's modulus and Poisson's ratio, are calculated by Voigt-Reuss-Hill approximation and the Zr5Sn4 and Zr5Sn3 show excellent mechanical properties. The electronic density of states for Zr5Sn4, Zr5Sn3 and cP8-Zr3Sn are calculated to further investigate the stability of intermetallic compounds. Through the quasi-harmonic Debye model, the Debye temperature, heat capacity and thermal expansion coefficient under temperature of 0-300 K and pressure of 0-50 GPa for Zr5Sn3 and Zr5Sn4 are deeply investigated.

  4. Calculated structural, electronic and elastic properties of M2GeC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)

    International Nuclear Information System (INIS)

    Using ab initio calculations, we have studied the structural, electronic and elastic properties of M2GeC, with M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W. Geometrical optimizations of the unit cell are in agreement with the available experimental data. The band structures show that all studied materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Ge p hybridizations. The elastic constants are calculated using the static finite strain technique. The shear modulus C44, which is directly related to the hardness, reaches its maximum when the valence electron concentration is in the range 8.41-8.50. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2GeC aggregates. We estimated the Debye temperature of M2GeC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic constants of Ti2GeC, V2GeC, Cr2GeC, Zr2GeC, Nb2GeC, Mo2GeC, Hf2GeC, Ta2GeC and W2GeC compounds, and it still awaits experimental confirmation. (orig.)

  5. The molecular structure, conformation, potential to internal rotation and force field of 2,2,2-trifluoroacetamide as studied by gas electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Gundersen, Snefrid; Samdal, Svein; Seip, Ragnhild; Shorokhov, Dmitry J.; Strand, Tor G.

    1998-04-01

    2,2,2-Trifluoroacetamide (TFA) has been studied by electron diffraction (ED), ab initio Hartree-Fock (HF), density functional theory (DFT), and MP2 calculations. The calculations give one conformation with one of the CF bonds anti to the CO bond and a planar NH 2 group, except for MP2/6-311 + + G∗∗, which predicts a slightly pyramidale NH 2 group. A molecular force field has been determined, and the fundamental frequencies have tentatively been assigned. The refined structural parameters were determined using constrained ED, i.e. ab initio results are included as constraints in the analysis. The structural parameters are: rg(N-H 4) = 1.040(4), rg(CO) = 1.211(2), rg(C-N) = 1.362(4), rg = 1.562(1), rg(C-F 7) = 1.347(1), ∠ αOCN = 126.5(2), ∠ αCCN = 116.3(4), ∠ αCCF 7 = 111.9(1), and ∠ αCNH 4 = 118.5(11). Bond distances are in Å and bond angles in degrees. Uncertainties are one standard deviation from least squares refinement using a diagonal weight matrix and inclusion of the uncertainty in the electron wavelength. The structural parameters have been compared with related amides. The Fourier coefficients V3 and V6 in the potential to internal rotation of the CF 3 group, V(α) = 1/2∗V 3∗(1 - cos(3∗α)) + 1/2∗V 6∗(1 - cos(6∗α)) , are determined to be 2.7(4) and - 0.7(3) kJ/mol, respectively. The syn barrier is experimentally determined to be 2.6(4) kJ/mol, which is in good agreeent with theoretical calculations.

  6. The energetic, electronic and magnetic structures of Fe{sub 2−x}Co{sub x}VSn alloys: Ab-initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mahmoud, Nada T.; Khalifeh, Jamil M. [Physics Department, The University of Jordan, Amman 11942 (Jordan); Mousa, Ahmad A., E-mail: amousa@meu.edu.jo [Middle East University, P.O. Box 383, Amman 11831 (Jordan); Juwhari, Hassan K.; Hamad, Bothina A. [Physics Department, The University of Jordan, Amman 11942 (Jordan)

    2013-12-01

    Density Functional Theory (DFT) calculations of a series of the nonstoichiometric Fe{sub 2−x}Co{sub x}VSn full Heusler alloy were carried out utilizing the full potential linearized augmented plane wave (FP-LAPW) method to investigate the electronic, energetic, and magnetic structures of the above systems. Unlike many concentration curves, increasing the cobalt concentration had a crucial effect on the spin polarization as it flattened at 100% at x=1.50, 1.75, and 2.00 where the half- metallic behavior was located with negative formation energy. Moreover, the total magnetic moment of the host material is found to increase with increasing Co concentration. Finally, the half metallic compounds found in some structures of this series might be useful in spintronic devices.

  7. Effects of Oxygen Vacancy on the Electronic Structure of Monoclinic HfO2 and Its Defect Energy States by the First Principles Calculation

    Institute of Scientific and Technical Information of China (English)

    TAN Ting-Ting; CHEN Xi; GUO Ting-Ting; LIU Zheng-Tang

    2013-01-01

    The structural relaxation,electronic structures,formation energies and transition energy levels of monoclinic HfO2 with neutral and charged oxygen vacancies have been studied using the first principles calculation based on density-functional theory and generalized gradient approximation.The results show that oxygen vacancies with different charge states can be formed in m-HfO2 under both oxygen-rich and oxygen-poor conditions.Especially,lower formation energy is obtained in poor oxygen environment.In the presence of oxygen vacancies with different charge states,extra levels can be observed at different positions in the band gap.And the most stable charge states are obtained for varying Fermi levels m the HfO2 band gap.It is found that oxygen vacancy in m-HfO2 has a negative-U behavior.

  8. The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction.

    Science.gov (United States)

    Bilić, Ante; Reimers, Jeffrey R; Hush, Noel S

    2005-03-01

    The adsorption of phenylthiol on the Au(111) surface is modeled using Perdew and Wang density-functional calculations. Both direct molecular physisorption and dissociative chemisorption via S-H bond cleavage are considered as well as dimerization to form disulfides. For the major observed product, the chemisorbed thiol, an extensive potential-energy surface is produced as a function of both the azimuthal orientation of the adsorbate and the linear translation of the adsorbate through the key fcc, hcp, bridge, and top binding sites. Key structures are characterized, the lowest-energy one being a broad minimum of tilted orientation ranging from the bridge structure halfway towards the fcc one. The vertically oriented threefold binding sites, often assumed to dominate molecular electronics measurements, are identified as transition states at low coverage but become favored in dense monolayers. A similar surface is also produced for chemisorption of phenylthiol on Ag(111); this displays significant qualitative differences, consistent with the qualitatively different observed structures for thiol chemisorption on Ag and Au. Full contours of the minimum potential energy as a function of sulfur translation over the crystal face are described, from which the barrier to diffusion is deduced to be 5.8 kcal mol(-1), indicating that the potential-energy surface has low corrugation. The calculated bond lengths, adsorbate charge and spin density, and the density of electronic states all indicate that, at all sulfur locations, the adsorbate can be regarded as a thiyl species that forms a net single covalent bond to the surface of strength 31 kcal mol(-1). No detectable thiolate character is predicted, however, contrary to experimental results for alkyl thiols that indicate up to 20%-30% thiolate involvement. This effect is attributed to the asymptotic-potential error of all modern density functionals that becomes manifest through a 3-4 eV error in the lineup of the adsorbate and

  9. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    International Nuclear Information System (INIS)

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials

  10. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Y.S.

    1977-11-01

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.

  11. Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

    Energy Technology Data Exchange (ETDEWEB)

    Zemen, J., E-mail: zemen@fzu.cz [School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Mašek, J. [Institute of Physics ASCR, v. v. i., Na Slovance 2, 182 21 Praha 8 (Czech Republic); Kučera, J. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Mol, J.A. [Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands); Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Motloch, P. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Jungwirth, T. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

    2014-04-01

    An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin–orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1{sub 0} structure. A realistic Slater–Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach. - Highlights: • Calculations of electronic structure properties of bulk ordered CoPt alloy using tight-binding (TB) and density functional theory (DFT) approach. • Refinement of existing single-element TB parameters for a binary alloy based on a comparison of band structure and spin magnetic moment per atom to DFT results. • Quantitative agreement of magnetic anisotropy energy (MAE) obtained by TB and DFT on a range of band fillings. • Successful description of ground state spin–orbit coupling phenomena using an extended TB model suitable for subsequent magnetotransport simulations.

  12. Competitive fragmentation pathways of acetic acid dimer explored by synchrotron VUV photoionization mass spectrometry and electronic structure calculations

    International Nuclear Information System (INIS)

    In present study, photoionization and dissociation of acetic acid dimers have been studied with the synchrotron vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. Besides the intense signal corresponding to protonated cluster ions (CH3COOH)n·H+, the feature related to the fragment ions (CH3COOH)H+·COO (105 amu) via β-carbon-carbon bond cleavage is observed. By scanning photoionization efficiency spectra, appearance energies of the fragments (CH3COOH)·H+ and (CH3COOH)H+·COO are obtained. With the aid of theoretical calculations, seven fragmentation channels of acetic acid dimer cations were discussed, where five cation isomers of acetic acid dimer are involved. While four of them are found to generate the protonated species, only one of them can dissociate into a C–C bond cleavage product (CH3COOH)H+·COO. After surmounting the methyl hydrogen-transfer barrier 10.84 ± 0.05 eV, the opening of dissociative channel to produce ions (CH3COOH)+ becomes the most competitive path. When photon energy increases to 12.4 eV, we also found dimer cations can be fragmented and generate new cations (CH3COOH)·CH3CO+. Kinetics, thermodynamics, and entropy factors for these competitive dissociation pathways are discussed. The present report provides a clear picture of the photoionization and dissociation processes of the acetic acid dimer in the range of the photon energy 9–15 eV.

  13. Calculation of electron-helium scattering

    Energy Technology Data Exchange (ETDEWEB)

    Fursa, D.V.; Bray, I.

    1994-11-01

    We present the Convergent Close-Coupling (CCC) theory for the calculation of electron-helium scattering. We demonstrate its applicability at a range of projectile energies of 1.5 to 500 eV to scattering from the ground state to n {<=}3 states. Excellent agreement with experiment is obtained with the available differential, integrated, ionization, and total cross sections, as well as with the electron-impact coherence parameters up to and including the 3{sup 3} D state excitation. Comparison with other theories demonstrates that the CCC theory is the only general reliable method for the calculation of electron helium scattering. (authors). 66 refs., 2 tabs., 24 figs.

  14. Structural, elastic, and electronic properties of new 211 MAX phase Nb{sub 2}GeC from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shein, I.R. [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation)

    2013-02-01

    Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, Music-Sharp-Sign 194) ternary phase Nb{sub 2}GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb{sub 2}GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C{sub ij}), bulk modulus (B), compressibility ({beta}), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb{sub 2}GeC was discussed using electron density maps and Bader's charge analysis.

  15. Low-lying electronic structure of EuH, EuOH, and EuO neutrals and anions determined by anion photoelectron spectroscopy and DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kafader, Jared O.; Ray, Manisha; Jarrold, Caroline Chick, E-mail: cjarrold@indiana.edu [Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)

    2015-07-21

    The anion photoelectron (PE) spectra of EuH{sup −} and the PE spectrum of overlapping EuOH{sup −} and EuO{sup −} anions are presented and analyzed with supporting results from density functional theory calculations on the various anions and neutrals. Results point to ionically bound, high-spin species. EuH and EuOH anions and neutrals exhibit analogous electronic structures: Transitions from {sup 8}Σ{sup −} anion ground states arising from the 4f{sup 7}σ{sub 6s}{sup 2} superconfiguration to the close-lying neutral {sup 9}Σ{sup −} and {sup 7}Σ{sup −} states arising from the 4f{sup 7}σ{sub 6s} superconfiguration are observed spaced by an energy interval similar to the free Eu{sup +} [4f{sup 7}6s] {sup 9}S - {sup 7}S splitting. The electron affinities (EAs) of EuH and EuOH are determined to be 0.771 ± 0.009 eV and 0.700 ± 0.011 eV, respectively. Analysis of spectroscopic features attributed to EuO{sup −} photodetachment is complicated by the likely presence of two energetically competitive electronic states of EuO{sup −} populating the ion beam. However, based on the calculated relative energies of the close-lying anion states arising from the 4f{sup 7}σ{sub 6s} and 4f{sup 6}σ{sub 6s}{sup 2} configurations and the relative energies of the one-electron accessible 4f{sup 7} and 4f{sup 6}σ{sub 6s} neutral states based on ligand-field theory [M. Dulick, E. Murad, and R. F. Barrow, J. Chem. Phys. 85, 385 (1986)], the remaining features are consistent with the 4f{sup 6}σ{sub 6s}{sup 2}  {sup 7}Σ{sup −} and 4f{sup 7}σ{sub 6s}{sup 7}Σ{sup −} anion states lying very close in energy (the former was calculated to be 0.15 eV lower in energy than the latter), though the true anion ground state and neutral EA could not be established unambiguously. Calculations on the various EuO anion and neutral states suggest 4f-orbital overlap with 2p orbitals in species with 4f{sup 6} occupancy.

  16. The impact of +U term on the electronic structure of Mn and Fe ions and of the gallium vacancy in GaN: GGA+U calculations

    Science.gov (United States)

    Boguslawski, Piotr; Volnianska, Oksana; Zakrzewski, Tomasz

    2014-03-01

    Band structure of solids is commonly calculated in the Local Density Approximation or the Generalized Gradient Approximation to the Density Functional Theory. Their known failure is the underestimation of the band gap. Within LDA or GGA, the approach of semi-empirical character that leads to correct band gaps consists in adding the +U term for particular atomic orbitals. While the impact of the +U term on bands of an ideal crystal was extensively discussed, its impact on the electronic structure of defects is less understood. Here, we systematically analysed how the +U term affects the properties of the gallium vacancy V:Ga, and of the Mn and Fe transition metal (TM) ions in GaN. The +U term was treated as a free parameter, and it was applied to p(N) and d(TM) orbitals. The results of GGA+U calculations were compared to available experimental data. U(N)=4 eV reproduces well the gap of GaN. We find that the +U terms strongly affect the electronic structure of Mn, Fe, and V:Ga. Surprisingly, however, for U=0, the energies of the gap levels induced by these centers, and of the intra-center optical transitions, agree well with experiment. In contrast, for U(N)=U(TM)=4 eV, these energies are in substantial disagreement with experimental values by about 1-2 eV. Supported by grants POMOST/2012-5/10 and NCN 2012/05/B/ST3/03095.

  17. Sulfur K-edge XAS and DFT calculations on nitrile hydratase: geometric and electronic structure of the non-heme iron active site.

    Science.gov (United States)

    Dey, Abhishek; Chow, Marina; Taniguchi, Kayoko; Lugo-Mas, Priscilla; Davin, Steven; Maeda, Mizuo; Kovacs, Julie A; Odaka, Masafumi; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I

    2006-01-18

    The geometric and electronic structure of the active site of the non-heme iron enzyme nitrile hydratase (NHase) is studied using sulfur K-edge XAS and DFT calculations. Using thiolate (RS(-))-, sulfenate (RSO(-))-, and sulfinate (RSO(2)(-))-ligated model complexes to provide benchmark spectral parameters, the results show that the S K-edge XAS is sensitive to the oxidation state of S-containing ligands and that the spectrum of the RSO(-) species changes upon protonation as the S-O bond is elongated (by approximately 0.1 A). These signature features are used to identify the three cysteine residues coordinated to the low-spin Fe(III) in the active site of NHase as CysS(-), CysSOH, and CysSO(2)(-) both in the NO-bound inactive form and in the photolyzed active form. These results are correlated to geometry-optimized DFT calculations. The pre-edge region of the X-ray absorption spectrum is sensitive to the Z(eff) of the Fe and reveals that the Fe in [FeNO](6) NHase species has a Z(eff) very similar to that of its photolyzed Fe(III) counterpart. DFT calculations reveal that this results from the strong pi back-bonding into the pi antibonding orbital of NO, which shifts significant charge from the formally t(2)(6) low-spin metal to the coordinated NO. PMID:16402841

  18. Structural and electronic properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} from density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Nazarov, M. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028 (Moldova, Republic of); Brik, M.G., E-mail: brik@fi.tartu.ee [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Spassky, D. [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Tsukerblat, B. [Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel); Nor Nazida, A. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Faculty of Art and Design, Universiti Teknologi MARA (Perak), Seri Iskandar, 32610 Bandar Baru Seri Iskandar, Perak (Malaysia); Ahmad-Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia)

    2013-10-05

    Highlights: •Persistent phosphor SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized and studied. •Ab initio calculations of its electronic properties were performed. •Lowest position of the Eu 4f states in the band gap was determined. •Position of the Eu 4f states agrees with the charge transfer transition. -- Abstract: A stoichiometric micro-sized powder SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized by traditional solid state reaction at 1250 °C. Low-temperature spectroscopic measurements revealed two luminescence bands at 450 nm and 512 nm; their origin was discussed. Theoretical calculations of the structural and optical properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} in the framework of the density functional theory (DFT) were carried out; the obtained results were compared with the corresponding experimental data. For the first time, the position of the lowest 4f states of Eu in the host’s band gap was calculated for both available Sr positions to be at about 4.5–5 eV above the top of the valence band. Reliability of this result is confirmed by good agreement with the experimental value of the O(2p)–Eu(4f) charge transfer energy, which is equal to about 4.9 eV.

  19. First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys

    Indian Academy of Sciences (India)

    S Bendaif; A Boumaza; O Nemiri; K Boubendira; H Meradji; S Ghemid; F El Haj Hassan

    2015-04-01

    First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient approximation (WC-GGA) and Perdew–Wang local density approximation (LDA) were used for the exchange–correlation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko (EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows a linear dependence on alloy composition with a small deviation. The microscopic origins of the gap bowing were explained using the approach of Zunger and co-workers. Besides, a regular-solution model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility gap. Finally, the quasi-harmonic Debye model was applied to see how the thermal properties vary with temperature at different pressures.

  20. Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Alfonso, Dominic; Snyder, James A.; Jaffe, John E.; Hess, Anthony C.; Gutowski, Maciej S.; S.G. Pandalai

    2000-05-01

    A primary objective in heterogeneous catalysis science is to correlate the atomic level properties of the catalysts to their observed macroscopic behavior. A wide variety of surface techniques and sophisticated theoretical approaches have been employed to realize this goal. Ab initio calculations based on a density-functional all electron approach using localized Gaussian basis sets have been used by us to study some model systems: the clean surfaces of MgO(100) and CaO(100), absorbed CO on MgO(100) and Ca(100), a simple model of supported metal catalysts consisting of alkali atom monolayer on MgO(100), and finally the interaction of CO with these model supported metal catalysts. In this article, we summarize the results obtained from these representatives case studies and discuss our contribution in the area of theoretical evaluation of the surface structure and reactivity of alkaline-earth metal oxides.

  1. Energies of the X- and L-valleys in In{sub 0.53}Ga{sub 0.47}As from electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Greene-Diniz, Gabriel; Greer, J. C. [Tyndall National Institute, Lee Maltings, Prospect Row, Cork (Ireland); Fischetti, M. V. [Department of Materials Science and Engineering, University of Texas at Dallas, 800 West Campbell Road RL10, Richardson, Texas 75080 (United States)

    2016-02-07

    Several theoretical electronic structure methods are applied to study the relative energies of the minima of the X- and L-conduction-band satellite valleys of In{sub x}Ga{sub 1−x}As with x = 0.53. This III-V semiconductor is a contender as a replacement for silicon in high-performance n-type metal-oxide-semiconductor transistors. The energy of the low-lying valleys relative to the conduction-band edge governs the population of channel carriers as the transistor is brought into inversion, hence determining current drive and switching properties at gate voltages above threshold. The calculations indicate that the position of the L- and X-valley minima are ∼1 eV and ∼1.2 eV, respectively, higher in energy with respect to the conduction-band minimum at the Γ-point.

  2. Energies of the X- and L-valleys in In0.53Ga0.47As from electronic structure calculations

    Science.gov (United States)

    Greene-Diniz, Gabriel; Fischetti, M. V.; Greer, J. C.

    2016-02-01

    Several theoretical electronic structure methods are applied to study the relative energies of the minima of the X- and L-conduction-band satellite valleys of InxGa1-xAs with x = 0.53. This III-V semiconductor is a contender as a replacement for silicon in high-performance n-type metal-oxide-semiconductor transistors. The energy of the low-lying valleys relative to the conduction-band edge governs the population of channel carriers as the transistor is brought into inversion, hence determining current drive and switching properties at gate voltages above threshold. The calculations indicate that the position of the L- and X-valley minima are ˜1 eV and ˜1.2 eV, respectively, higher in energy with respect to the conduction-band minimum at the Γ-point.

  3. Structural and electronic properties of Sr{sub x}Ba{sub 1-x}SnO{sub 3} from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, E. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Henriques, J.M. [Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil); Azevedo, D.L. [Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil); Caetano, E.W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, 60040-531 Fortaleza-CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil); Albuquerque, E.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)

    2012-03-15

    Neutron diffraction data for Sr{sub x}Ba{sub 1-x}SnO{sub 3} (x=0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) solid solutions were used as inputs to obtain optimized geometries and electronic properties using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The crystal structures and SnO{sub 6} octahedra tilting angles found after total energy minimization agree well with experiment, specially for the GGA data. Elastic constants were also obtained and compared with theoretical and experimental results for cubic BaSnO{sub 3}. While the alloys with cubic unit cell have an indirect band gap, tetragonal and orthorhombic alloys exhibit direct band gaps (exception made to x=1.0). The Kohn-Sham minimum electronic band gap oscillates from 1.52 eV (cubic x=0.0, LDA) to 2.61 eV (orthorhombic x=1.0, LDA), and from 0.74 eV (cubic BaSnO{sub 3}, GGA) to 1.97 eV (orthorhombic SrSnO{sub 3}, GGA). Parabolic interpolation of bands has allowed us to estimate the effective masses for charge carriers, which are shown to be anisotropic and larger for holes. - Graphical Abstract: Highlights: Black-Right-Pointing-Pointer DFT calculations were performed on Sr{sub x}Ba{sub 1-x}SnO{sub 3} solid solutions. Black-Right-Pointing-Pointer Calculated crystal structures agree well with experiment. Black-Right-Pointing-Pointer Alloys have direct or indirect gaps depending on the Sr molar fraction. Black-Right-Pointing-Pointer The Kohn-Sham gap variation from x=0.0 to x=1.0 is close to the experimental value. Black-Right-Pointing-Pointer Carrier effective masses are very anisotropic, specially for holes.

  4. Calculated structural, electronic and elastic properties of M{sub 2}GeC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)

    Energy Technology Data Exchange (ETDEWEB)

    Bouhemadou, A. [University of Setif, Laboratory for Developing New Materials and Their Characterization, Department of Physics, Faculty of Science, Setif (Algeria)

    2009-09-15

    Using ab initio calculations, we have studied the structural, electronic and elastic properties of M{sub 2}GeC, with M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W. Geometrical optimizations of the unit cell are in agreement with the available experimental data. The band structures show that all studied materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Ge p hybridizations. The elastic constants are calculated using the static finite strain technique. The shear modulus C{sub 44}, which is directly related to the hardness, reaches its maximum when the valence electron concentration is in the range 8.41-8.50. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M{sub 2}GeC aggregates. We estimated the Debye temperature of M{sub 2}GeC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic constants of Ti{sub 2}GeC, V{sub 2}GeC, Cr{sub 2}GeC, Zr{sub 2}GeC, Nb{sub 2}GeC, Mo{sub 2}GeC, Hf{sub 2}GeC, Ta{sub 2}GeC and W{sub 2}GeC compounds, and it still awaits experimental confirmation. (orig.)

  5. Local orbitals in electron scattering calculations*

    Science.gov (United States)

    Winstead, Carl L.; McKoy, Vincent

    2016-05-01

    We examine the use of local orbitals to improve the scaling of calculations that incorporate target polarization in a description of low-energy electron-molecule scattering. After discussing the improved scaling that results, we consider the results of a test calculation that treats scattering from a two-molecule system using both local and delocalized orbitals. Initial results are promising. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  6. Calculated Electron Fluxes at Airplane Altitudes

    CERN Document Server

    Schaefer, R K; Stanev, T

    1993-01-01

    A precision measurement of atmospheric electron fluxes has been performed on a Japanese commercial airliner (Enomoto, {\\it et al.}, 1991). We have performed a monte carlo calculation of the cosmic ray secondary electron fluxes expected in this experiment. The monte carlo uses the hadronic portion of our neutrino flux cascade program combined with the electromagnetic cascade portion of the CERN library program GEANT. Our results give good agreement with the data, provided we boost the overall normalization of the primary cosmic ray flux by 12\\% over the normalization used in the neutrino flux calculation.

  7. Calculations of electron screening in muonic atoms

    International Nuclear Information System (INIS)

    The electron screening in mounic atoms (O, Al, Fe, In, Ho, Au, Th) has been calculated for p3/2, d5/2 and f7/2 levels with nμ=3/2, d5/2 and f7/2 muons up to nμ=30. Screening corrections are also given for electron configurations with holes in the K and L3 shell. (orig.)

  8. Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against G W band structure calculations and experiments

    Science.gov (United States)

    Gerosa, Matteo; Bottani, Carlo Enrico; Caramella, Lucia; Onida, Giovanni; Di Valentin, Cristiana; Pacchioni, Gianfranco

    2015-04-01

    We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals built with the fraction of Hartree-Fock exact exchange obtained from the computed electronic dielectric constant of the material. We provide comparison with more standard density-functional theory and GW methods. We finally analyze the chemical reduction of TiO2 into Ti2O3 , involving a change in oxide stoichiometry. We show that the dielectric-dependent hybrid functional is generally good at reproducing both ground-state (lattice constants, phase stability sequences, and reaction energies) and excited-state (photoemission gaps) properties within a single, fully ab initio framework.

  9. Atomic structure and electron correlations

    International Nuclear Information System (INIS)

    Synchrotron experiments combined with theoretical calculations have already given much information on atomic structure and the effects of electron correlations, and this combination of theory and experiment is expected to yield much new information in coming years. In the calculations of photoabsorption cross sections, it is almost always necessary to include electron correlations in both initial and final states to obtain good agreement with experiment. The main theoretical approaches which include effects of electron correlations have been R-matrix theory, random phase approximation with exchange (RPAE), relativistic random phase approximation with exchange, and many-body perturbation theory

  10. Barrier for the H2CO→H2+CO reaction: A discrepancy between high-level electronic structure calculations and experiment

    International Nuclear Information System (INIS)

    The unimolecular dissociation of formaldehyde to H2+CO was studied using extended basis set calculations and a variety of medium-to-high accuracy correlation recovery techniques. These included second and fourth order perturbation theory, multireference configuration interaction wave functions, coupled cluster theory with perturbative triples and full iterative triples, and estimated full configuration interaction wave functions. The intrinsic error of the electronic structure methods was assessed by extrapolating total energies to the complete basis set limit. Our best estimate of the barrier height, including zero point vibrational effects, is 81.9±0.3 kcal/mol, almost 3 kcal/mol larger than the experimental value of 79.2±0.8 kcal/mol. This estimate includes corrections for the effects of finite basis set truncation (which is negligible at the quintuple zeta level), higher order correlation recovery, core/valence correlation, and scalar relativistic effects. Using the same theoretical approach, we estimate the exothermicity of the dissociation reaction to be -1.6 kcal/mol, compared to experimental values in the -0.4 to -2.2 kcal/mol range. New calculations of the unimolecular dissociation rate constants using a variety of techniques failed to reconcile theory and experiment. (c) 2000 American Institute of Physics

  11. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun, E-mail: caojunbnu@mail.bnu.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Sciences, Guizhou Normal College, Guiyang, Guizhou 550018, China and Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π{sup *} transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π{sup *} excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S{sub 1}({sup 1}ππ{sup *}) and S{sub 2}({sup 1}n{sub N}π{sup *}) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  12. Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

    Science.gov (United States)

    Uba, S.; Bonda, A.; Uba, L.; Bekenov, L. V.; Antonov, V. N.; Ernst, A.

    2016-08-01

    In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 ≤h ν ≤5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k ) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive first-principles calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni2MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni2MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

  13. Electronic Structure of Semiconductor Nanocrystals

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    This paper reviews our recent development of the use of the large-scale pseudopotential method to calculate the electronic structure of semiconductor nanocrystals, such as quantum dots and wires, which often contain tens of thousands of atoms. The calculated size-dependent exciton energies and absorption spectra of quantum dots and wires are in good agreement with experiments. We show that the electronic structure of a nanocrystal can be tuned not only by its size,but also by its shape. Finally,we show that defect properties in quantum dots can be significantly different from those in bulk semiconductors.

  14. Calculation of particle and quark masses solely using the fine structure constant alpha, the nucleon/electron mass ratio beta and the electron mass

    International Nuclear Information System (INIS)

    A surprisingly simple relationship for particle and quark masses is given as m = x*y*me. Thereby y = 1 and x = 1/α, β and β/α for a hypothetic mass m0, the nucleon and the Higgs boson. With y = 4/3 instead y = 1 one obtains the masses of the strange-, charm-, and top quark, with x = β/α and y = 2/π the Z boson and with the π-2 fold thereof the W boson. The aforementioned m0 is the building block for calculating, as integer multiples, all other meson- and baryon masses with better than 2 % accuracy.

  15. Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

    Science.gov (United States)

    Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

    2015-08-01

    Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. PMID:25829160

  16. Preparation of a diphosphine with persistent phosphinyl radical character in solution: characterization, reactivity with O2, S8, Se, Te, and P4, and electronic structure calculations.

    Science.gov (United States)

    Giffin, Nick A; Hendsbee, Arthur D; Roemmele, Tracey L; Lumsden, Michael D; Pye, Cory C; Masuda, Jason D

    2012-11-01

    A new, easily synthesized diphosphine based on a heterocyclic 1,3,2-diazaphospholidine framework has been prepared. Due to the large, sterically encumbering Dipp groups (Dipp = 2,6-diisopropylphenyl) on the heterocyclic ring, the diphosphine undergoes homolytic cleavage of the P-P bond in solution to form two phosphinyl radicals. The diphosphine has been reacted with O(2), S(8), Se, Te, and P(4), giving products that involve insertion of elements between the P-P bond to yield the related phosphinic acid anhydride, sulfide/disulfide, selenide, telluride, and a butterfly-type perphospha-bicyclobutadiene structure with a trans,trans-geometry. All molecules have been characterized by multinuclear NMR spectroscopy, elemental analysis, and single-crystal X-ray crystallography. Variable-temperature EPR spectroscopy was utilized to study the nature of the phosphinyl radical in solution. Electronic structure calculations were performed on a number of systems from the parent diphosphine [H(2)P](2) to amino-substituted [(H(2)N)(2)P](2) and cyclic amino-substituted [(H(2)C)(2)(NH)(2)P](2); then, bulky substituents (Ph or Dipp) were attached to the cyclic amino systems. Calculations on the isolated diphosphine at the B3LYP/6-31+G* level show that the homolytic cleavage of the P-P bond to form two phosphinyl radicals is favored over the diphosphine by ~11 kJ/mol. Furthermore, there is a significant amount of relaxation energy stored in the ligands (52.3 kJ/mol), providing a major driving force behind the homolytic cleavage of the central P-P bond.

  17. Electronic structure of PCBM

    Institute of Scientific and Technical Information of China (English)

    Sheng Chun-Qi; Wang Peng; Shen Ying; Li Yan-Jun; Zhang Wen-Hua; Xu Fa-Qiang; Zhu Jun-Fa; Li Hong-Nian; Lai Guo-Qiao

    2012-01-01

    We have studied the electronic structure of [6,6]-phenyl-C61-butyric-acid-methyl-ester (PCBM) using synchrotron radiation photoelectron spectroscopy (PES) measurements and first-principles calculations.The PES spectrum of the entire occupied valence band is reported,which exhibits abundant spectral features from the Fermi level to ~ 24 eV binding energy. All the spectral features are broadened as compared with the cases of C60. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states.Special attention is paid to the analysis of the C60 highest occupied molecular orbital (HOMO)-1 derived states,which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes.Besides the well-known energy level splitting of the C60 backbone caused by the lowered symmetry,C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C60.The contribution of the O 2p states can substantially modify the PES spectrum.

  18. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...

  19. Electron mobility calculation for graphene on substrates

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Hideki; Ogawa, Matsuto [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Tsuchiya, Hideaki, E-mail: tsuchiya@eedept.kobe-u.ac.jp [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Kamakura, Yoshinari; Mori, Nobuya [Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Division of Electrical, Electronic and Information Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 (Japan)

    2014-08-28

    By a semiclassical Monte Carlo method, the electron mobility in graphene is calculated for three different substrates: SiO{sub 2}, HfO{sub 2}, and hexagonal boron nitride (h-BN). The calculations account for polar and non-polar surface optical phonon (OP) scatterings induced by the substrates and charged impurity (CI) scattering, in addition to intrinsic phonon scattering in pristine graphene. It is found that HfO{sub 2} is unsuitable as a substrate, because the surface OP scattering of the substrate significantly degrades the electron mobility. The mobility on the SiO{sub 2} and h-BN substrates decreases due to CI scattering. However, the mobility on the h-BN substrate exhibits a high electron mobility of 170 000 cm{sup 2}/(V·s) for electron densities less than 10{sup 12 }cm{sup −2}. Therefore, h-BN should be an appealing substrate for graphene devices, as confirmed experimentally.

  20. THE ELECTRONIC-STRUCTURE OF THE PTH MOLECULE - FULLY RELATIVISTIC CONFIGURATION-INTERACTION CALCULATIONS OF THE GROUND AND EXCITED-STATES

    NARCIS (Netherlands)

    VISSCHER, L; SAUE, T; NIEUWPOORT, WC; FAEGRI, K; GROPEN, O

    1993-01-01

    Fully relativistic all-electron self-consistent field calculations based on the Dirac-Coulomb Hamiltonian have been performed on the three lowest lying states of the PtH molecule. The resulting four-component Dirac-Hartree-Fock (DHF) molecular spinors are subsequently used in relativistic configurat

  1. HfO_2and ZrO2 : Comparison of Structures and Thermodynamic and Electronic Properties Based on Ab Initio Calculations and Experiment

    Science.gov (United States)

    Demkov, Alexander A.; Navrotsky, Alexandra

    2001-03-01

    The International Technology Roadmap for Semiconductors (ITRS) predicts that the strategy of scaling complementary metal-oxide-semiconductor (CMOS) devices will come to an abrupt end around the year 2012. The main reason for this will be the unacceptably high leakage current through the silicon dioxide gate with a thickness below 20 ÅFinding a gate insulator alternative to SiO2 has proven to be far from trivial. Hafnium and zirconium dioxides and silicates have been recently considered as gate dielectrics with intermediate dielectric constants. Hafnia and ziconia are important ceramic materials as well, and their phase relations are rather well studied. There is also interest in hafnia as a constituent of ceramic waste forms for plutonium, based on its refractory nature and high neutron absorption cross section. We use a combination of the ab-initio calculations and calorimetry to investigate thermodynamic and electronic properties of hafnia and zirconia. We describe the cubic to tetragonal phase transition in the fluorite structure by computing the total energy surface for zone-edge distortions correct to fourth order in the soft-mode displacement with the strain coupling renormalization included. We compare the two materials using some simple chemical concepts.

  2. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.

    Science.gov (United States)

    Epifanovsky, Evgeny; Wormit, Michael; Kuś, Tomasz; Landau, Arie; Zuev, Dmitry; Khistyaev, Kirill; Manohar, Prashant; Kaliman, Ilya; Dreuw, Andreas; Krylov, Anna I

    2013-10-01

    This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra.The primary purpose of the library is to enable post-Hartree–Fock electronic structure methods; however, the code is general enough to be applicable in other areas of physical and computational sciences. The library supports tensors of arbitrary order (dimensionality), size, and symmetry. Implemented data structures and algorithms operate on large tensors by splitting them into smaller blocks, storing them both in core memory and in files on disk, and applying divide-and-conquer-type parallel algorithms to perform tensor algebra. The library offers a set of general tensor symmetry algorithms and a full implementation of tensor symmetries typically found in electronic structure theory: permutational, spin, and molecular point group symmetry. The Q-Chem electronic structure software uses this library to drive coupled-cluster, equation-of-motion, and algebraic-diagrammatic construction methods. PMID:24159628

  3. Surface-induced alteration of adsorbate electronic structure and intramolecular vibrational coupling: The vibrational spectrum of 2-propoxide on Mo(110) as determined by [ital ab] [ital initio] calculations and experiments

    Energy Technology Data Exchange (ETDEWEB)

    Uvdal, P. (MAX-Chemistry, Department of Chemistry, Box 124, Lund University, S-22100 Lund (Sweden)); MacKerell, A.D. Jr. (Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland at Baltimore, Baltimore, Maryland 21201 (United States)); Wiegand, B.C.; Friend, C.M. (Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138 (United States))

    1995-03-15

    Interactions with the molybdenum surface have a strong influence on the vibrational spectrum of 2-propoxide on Mo(110). Using [ital ab] [ital initio] electronic-structure calculations the vibrational spectrum of the adsorbed 2-propoxide is determined. All major effects, experimentally observed by electron-energy-loss spectroscopy, are well reproduced by the calculation. Kinematic effects do not explain the observed changes. Calculations indicate that the changes in vibrational spectra are due to alterations of the intramolecular potential function and charge redistribution upon binding to the Mo.

  4. Investigation on the electronic structures and optical performances of Si-S codoped anatase TiO2 by first-principles calculation

    Science.gov (United States)

    Zhou, S. W.; Peng, P.; Liu, J.; Tang, Y. H.; Meng, B.; Peng, Y. X.

    2016-04-01

    The electronic and optical properties of Si and/or S (co)doped anatase TiO2 are investigated by density function theory plus U calculations. Results show that the synergistic effects of Si and S codoping result in higher visible-light absorption compared with pure and Si or S monodoped TiO2. Moreover, with increasing S doping concentration, the band gap of Si/S-codoping system becomes narrower, and simultaneously the band edge positions may be suitable for water splitting. Additionally, the defect formation energy calculations indicate that Si doping can enhance the thermal stability of TiO2 under O-rich condition.

  5. Photoelectron Spectroscopy and Electronic Structure Calculations of d1 Vanadocene Compounds with Chelated Dithiolate Ligands: Implications for Pyranopterin Mo/W Enzymes

    OpenAIRE

    Cranswick, Matthew A.; Dawson, Alice; Cooney, J. Jon A.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Enemark, John H.

    2007-01-01

    Gas-phase photoelectron spectroscopy and density functional theory have been used to investigate the electronic structures of open-shell bent vanadocene compounds with chelating dithiolate ligands, which are minimum molecular models of the active sites of pyranopterin Mo/W enzymes. The compounds Cp2V(dithiolate) [where dithiolate is 1,2-ethenedithiolate (S2C2H2) or 1,2-benzenedithiolate (bdt), and Cp is cyclopentadienyl] provide access to a 17-electron, d1 electron configuration at the metal ...

  6. The calculation of vibrational intensities in forbidden electronic transitions.

    Science.gov (United States)

    Johnson, Philip M; Xu, Haifeng; Sears, Trevor J

    2006-10-28

    A method is described for the use of electronic structure and Franck-Condon factor programs in the calculation of the vibrational intensities in forbidden electronic transitions. Using the B 2B2-X 2B1 electronic transition of benzonitrile cation as a test case, transition moments were calculated using the symmetry adapted cluster/configuration interaction method at various points along the normal mode displacements of the molecule, from which transition moment derivatives were obtained. The transition moments were found to vary almost linearly with respect to the normal mode displacements. Using these, along with Franck-Condon factors, an expansion of the transition moment with respect to the normal coordinates provides a measure of vibrational intensities, including the effects of geometry change and Duschinsky rotation [Acta Physicochim. URSS 7, 551 (1937)]. Second order terms in the moment expansion are calculated, and it is determined that they must be included if the intensity of combination bands is to be properly obtained.

  7. Numerical performance and throughput benchmark for electronic structure calculations in PC-Linux systems with new architectures, updated compilers, and libraries.

    Science.gov (United States)

    Yu, Jen-Shiang K; Hwang, Jenn-Kang; Tang, Chuan Yi; Yu, Chin-Hui

    2004-01-01

    A number of recently released numerical libraries including Automatically Tuned Linear Algebra Subroutines (ATLAS) library, Intel Math Kernel Library (MKL), GOTO numerical library, and AMD Core Math Library (ACML) for AMD Opteron processors, are linked against the executables of the Gaussian 98 electronic structure calculation package, which is compiled by updated versions of Fortran compilers such as Intel Fortran compiler (ifc/efc) 7.1 and PGI Fortran compiler (pgf77/pgf90) 5.0. The ifc 7.1 delivers about 3% of improvement on 32-bit machines compared to the former version 6.0. Performance improved from pgf77 3.3 to 5.0 is also around 3% when utilizing the original unmodified optimization options of the compiler enclosed in the software. Nevertheless, if extensive compiler tuning options are used, the speed can be further accelerated to about 25%. The performances of these fully optimized numerical libraries are similar. The double-precision floating-point (FP) instruction sets (SSE2) are also functional on AMD Opteron processors operated in 32-bit compilation, and Intel Fortran compiler has performed better optimization. Hardware-level tuning is able to improve memory bandwidth by adjusting the DRAM timing, and the efficiency in the CL2 mode is further accelerated by 2.6% compared to that of the CL2.5 mode. The FP throughput is measured by simultaneous execution of two identical copies of each of the test jobs. Resultant performance impact suggests that IA64 and AMD64 architectures are able to fulfill significantly higher throughput than the IA32, which is consistent with the SpecFPrate2000 benchmarks.

  8. Numerical performance and throughput benchmark for electronic structure calculations in PC-Linux systems with new architectures, updated compilers, and libraries.

    Science.gov (United States)

    Yu, Jen-Shiang K; Hwang, Jenn-Kang; Tang, Chuan Yi; Yu, Chin-Hui

    2004-01-01

    A number of recently released numerical libraries including Automatically Tuned Linear Algebra Subroutines (ATLAS) library, Intel Math Kernel Library (MKL), GOTO numerical library, and AMD Core Math Library (ACML) for AMD Opteron processors, are linked against the executables of the Gaussian 98 electronic structure calculation package, which is compiled by updated versions of Fortran compilers such as Intel Fortran compiler (ifc/efc) 7.1 and PGI Fortran compiler (pgf77/pgf90) 5.0. The ifc 7.1 delivers about 3% of improvement on 32-bit machines compared to the former version 6.0. Performance improved from pgf77 3.3 to 5.0 is also around 3% when utilizing the original unmodified optimization options of the compiler enclosed in the software. Nevertheless, if extensive compiler tuning options are used, the speed can be further accelerated to about 25%. The performances of these fully optimized numerical libraries are similar. The double-precision floating-point (FP) instruction sets (SSE2) are also functional on AMD Opteron processors operated in 32-bit compilation, and Intel Fortran compiler has performed better optimization. Hardware-level tuning is able to improve memory bandwidth by adjusting the DRAM timing, and the efficiency in the CL2 mode is further accelerated by 2.6% compared to that of the CL2.5 mode. The FP throughput is measured by simultaneous execution of two identical copies of each of the test jobs. Resultant performance impact suggests that IA64 and AMD64 architectures are able to fulfill significantly higher throughput than the IA32, which is consistent with the SpecFPrate2000 benchmarks. PMID:15032545

  9. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U2N3 and UN2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U2N3 crystals; UN2 crystal has the semiconducting nature

  10. Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

    Science.gov (United States)

    Masrour, R.; Hlil, E. K.

    2016-08-01

    Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

  11. Electronic and magnetic structures of Fe{sub 3}O{sub 4} ferrimagnetic investigated by first principle, mean field and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-03-15

    Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe{sub 3}O{sub 4}. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe–Fe in Fe{sub 3}O{sub 4} are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, m{sub Fe} in Fe{sub 3}O{sub 4} is given up to seventh order series in (1/k{sub B}T). The Néel temperature T{sub N} is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations, based on DFT approach and FLAPW are used to study the electronic properties of Fe{sub 3}O{sub 4}. • Magnetic moments of Fe{sub 1} and Fe{sub 2} are estimated to −/+3.44 µ{sub B}. • HTSE method is used to calculate the Néel temperature of Fe{sub 3}O{sub 4}.

  12. First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

    OpenAIRE

    Bévillon, Emile; Colombier, Jean-Philippe; Recoules, Vanina; Stoian, Razvan

    2015-01-01

    International audience Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures...

  13. Calculation of electrons scattering on hydrogenic targets

    Energy Technology Data Exchange (ETDEWEB)

    Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Stelbovics, A.T. [Murdoch Univ., Perth, WA (Australia). School of Mathematical and Physical Sciences

    1994-10-01

    This review is structured in the following way. Firstly, it gives an outline of the various electron scattering methods currently in use, then discusses their strengths and weaknesses, and contrast these with the Convergent Close-Coupling (CCC) method. This will be followed by a section devoted to the detailed description of the CCC method. Subsequently, various comparisons of experiment, the CCC method, and those of other available theories will be presented for a number of targets. It concentrates on issues of greatest interest, namely where treatment of the target continuum is of great importance, or where there are unresolved discrepancies with experiment. Lastly, it indicates what is considered to be outstanding problems and suggests future directions for our approach to electron scattering problems. 124 refs., 10 figs.

  14. Global nuclear-structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, P.; Nix, J.R.

    1990-04-20

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to {epsilon}{sub 2} and {epsilon}{sub 4} used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and {Beta}-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential.

  15. Global nuclear-structure calculations

    International Nuclear Information System (INIS)

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε2 and ε4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential

  16. Fast Electron Beam Simulation and Dose Calculation

    CERN Document Server

    Trindade, A; Peralta, L; Lopes, M C; Alves, C; Chaves, A

    2003-01-01

    A flexible multiple source model capable of fast reconstruction of clinical electron beams is presented in this paper. A source model considers multiple virtual sources emulating the effect of accelerator head components. A reference configuration (10 MeV and 10x10 cm2 field size) for a Siemens KD2 linear accelerator was simulated in full detail using GEANT3 Monte Carlo code. Our model allows the reconstruction of other beam energies and field sizes as well as other beam configurations for similar accelerators using only the reference beam data. Electron dose calculations were performed with the reconstructed beams in a water phantom and compared with experimental data. An agreement of 1-2% / 1-2 mm was obtained, equivalent to the accuracy of full Monte Carlo accelerator simulation. The source model reduces accelerator simulation CPU time by a factor of 7500 relative to full Monte Carlo approaches. The developed model was then interfaced with DPM, a fast radiation transport Monte Carlo code for dose calculati...

  17. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V; Cinar, Mehmet; Prasad, Onkar

    2013-05-15

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated. PMID:23545435

  18. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  19. Electronic structure of pesticides: 1. Organochlorine insecticides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Kovac, Branka [Physical Chemistry Division, ' R. Boskovic' Institute, HR-10000 Zagreb (Croatia)

    2011-11-15

    Highlights: {yields} Electronic structure of several organochlorine insecticides has been determined by UV photoelectron spectroscopy and high-level ab initio calculations. {yields} The electronic structure obtained from spectra has been related to their biological activity. {yields} The molecular modes of binding to appropriate receptors are rationalized in view of the molecule's electronic structure and conformational flexibility. - Abstract: The electronic structures of six organochlorine insecticides: {gamma}-lindane (I), aldrin (II), dieldrin (III), DDD (IV), DDE (V) and DDT (VI) have been investigated by UV photoelectron spectroscopy (UPS), quantum chemical calculations and comparison with molecular modelling studies. Their electronic and molecular structures are discussed in order to rationalize their biological activity. In this work we relate the biological activity of these insecticides to their experimentally observed electronic and molecular structures.

  20. Electronic structure of herbicides: Atrazine and bromoxynil

    Science.gov (United States)

    Novak, Igor; Kovač, Branka

    2011-06-01

    The electronic structures of herbicides atrazine and bromoxynil have been investigated by UV photoelectron spectroscopy (UPS), quantum chemical calculations and comparison with X-ray diffraction, molecular docking and molecular dynamics studies. Their electronic and molecular structures are discussed in the context of their biological activity. This is the first report which correlates the molecular mechanism of biological activity of these herbicides with their experimentally determined electronic and molecular structures.

  1. Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in -LiIO3 crystal

    Indian Academy of Sciences (India)

    Feng Wen-Lin; Zheng Wen-Chen

    2008-09-01

    By calculating the optical spectrum band positions and EPR parameters ( factors, ∥, ⊥ and zero-field splitting ) by diagonalizing the complete energy matrix of 3d8 ions in trigonal symmetry, the defect structure of Ni2+ centre in -LiIO3 crystal is studied. It is found that to reach the good fits of optical and EPR data between calculation and experiment, the Ni2+ ion should shift by ≈ 0.298 Å along C3 -axis and the O2− ions between the Ni2+ ion and Li+ vacancy (Li) should be displaced away from the Li by ≈ 0.097 Å because of the electrostatic interaction. The results are discussed.

  2. Account of helical and rotational symmetries in the linear augmented cylindrical wave method for calculating the electronic structure of nanotubes: Towards the ab initio determination of the band structure of a (100, 99) tubule

    Science.gov (United States)

    D'Yachkov, P. N.; Makaev, D. V.

    2007-11-01

    Every carbon single-walled nanotube (SWNT) can be generated by first mapping only two nearest-neighbor C atoms onto a surface of a cylinder and then using the rotational and helical symmetry operators to determine the remainder of the tubule [C. T. White , Phys. Rev. B 47, 5485 (1993)]. With account of these symmetries, we developed a symmetry-adapted version of a linear augmented cylindrical wave method. In this case, the cells contain only two carbon atoms, and the ab initio theory becomes applicable to any SWNT independent of the number of atoms in a translational unit cell. The approximations are made in the sense of muffin-tin (MT) potentials and local-density-functional theory only. An electronic potential is suggested to be spherically symmetrical in the regions of atoms and constant in an interspherical region up to the two essentially impenetrable cylinder-shaped potential barriers. To construct the basis wave functions, the solutions of the Schrödinger equation for the interspherical and MT regions of the tubule were sewn together using a theorem of addition for cylindrical functions, the resulting basis functions being continuous and differentiable anywhere in the system. With account of analytical equations for these functions, the overlap and Hamiltonian integrals are calculated, which permits determination of electronic structure of nanotube. We have calculated the total band structures and densities of states of the chiral and achiral, semiconducting, semimetallic, and metallic carbon SWNTs (13, 0), (12, 2), (11, 3), (10, 5), (9, 6), (8, 7), (7, 7), (12, 4), and (100, 99) containing up to the 118 804 atoms per translational unit cell. Even for the (100, 99) system with huge unit cell, the band structure can be easily calculated and the results can be presented in the standard form of four curves for the valence band plus one curve for the low-energy states of conduction band. About 150 functions produce convergence of the band structures better then

  3. Computational Chemistry Using Modern Electronic Structure Methods

    Science.gov (United States)

    Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

    2007-01-01

    Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

  4. Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation.

    Science.gov (United States)

    Mátyus, Edit; Reiher, Markus

    2012-07-14

    We elaborate on the theory for the variational solution of the Schrödinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schrödinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H(2) (+) and H(2), three bound states of the positronium molecule, Ps(2), and the ground and two excited states of the (7)Li atom.

  5. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

    International Nuclear Information System (INIS)

    We elaborate on the theory for the variational solution of the Schrödinger equation of small atomic and molecular systems without relying on the Born–Oppenheimer paradigm. The all-particle Schrödinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H2+ and H2, three bound states of the positronium molecule, Ps2, and the ground and two excited states of the 7Li atom.

  6. Effects of S/Ce-codoping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations

    Science.gov (United States)

    Zhou, Shi Wen; Liu, Jian; Peng, Ping; Chen, Wen Qin

    2015-12-01

    The electronic and optical properties of S- and/or Ce-(co)doped anatase titanium dioxide (TiO2) are investigated using density functional theory plus U (DFT+U) calculations. The optimized total energy suggests that TiO2 codoping by Ce and S favours the configuration of one substitutional Ce atom occupied on a Ti site with one substitutional S atom either on its nearest neighboring O or Ti site. The calculated results show that all doping configurations exhibit remarkable red-shift and excellent photocatalytic properties compared with pure TiO2. These reinforced features can mainly be ascribed to the appearance of S 3p states in the top of valence band (VB) and Ce 4f states in the bottom of conduction band (CB) as well as the contribution from the increasing octahedral dipole moments. The synergetic effects of cationic Ce and anionic S can extend optical absorption edge, which results in higher absorption coefficient in the visible light region than that of the anionic S monodoping and cationic Ce monodoping case; in the same time, decreasing the codoping concentration leads to reduced optical absorption. Additionally, Ce and S as cations incorporating into TiO2 lattices can induce stronger redox potential with a lower defect formation energy under O-rich condition compared with other doping systems.

  7. Heats of formation of MHxCly (M = Si, P, As, Sb) compounds and main group fluorides from high level electronic structure calculations.

    Science.gov (United States)

    Vasiliu, Monica; Grant, Daniel J; Feller, David; Dixon, David A

    2012-04-12

    Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for the MH(x)Cl(y) compounds (M = Si, P, As, and Sb) and for a number of trivalent, tetravalent, and pentavalent fluorides (SbF(3), BiF(3), GeF(4), SnF(4), PbF(4), AsF(5), SbF(5)) from coupled cluster theory (CCSD(T)) calculations using correlation consistent basis sets and extrapolation to the complete basis set limit. Small-core, relativistic effective core potentials were used for the heavier elements (Ge, As, Sn, Sb, Pb, and Bi), including correlation of the outer core electrons. Additional scalar relativistic (for the lighter elements) and atomic spin-orbit corrections are included in order to achieve near chemical accuracy of ±1.5 kcal/mol. Vibrational zero point energies were computed from scaled harmonic frequencies at the second order Møller-Plesset perturbation theory (MP2) level where possible. Agreement between theory and the available experimental data is excellent. We present a revised heat of formation of the antimony atom in the gas phase. The calculated values will be of use in predicting the behavior of chemical vapor deposition systems. PMID:22397634

  8. Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

    Science.gov (United States)

    Zemen, J.; Mašek, J.; Kučera, J.; Mol, J. A.; Motloch, P.; Jungwirth, T.

    2014-04-01

    An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L10 structure. A realistic Slater-Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach.

  9. New quantitative structure-fragmentation relationship strategy for chemical structure identification using the calculated enthalpy of formation as a descriptor for the fragments produced in electron ionization mass spectrometry: a case study with tetrachlorinated biphenyls.

    Science.gov (United States)

    Dinca, Nicolae; Dragan, Simona; Dinca, Mihael; Sisu, Eugen; Covaci, Adrian

    2014-05-20

    Differential mass spectrometry correlated with quantum chemical calculations (QCC-ΔMS) has been shown to be an efficient tool for the chemical structure identification (CSI) of isomers with similar mass spectra. For this type of analysis, we report here a new strategy based on ordering (ORD), linear correlation (LCOR) algorithms, and their coupling, to filter the most probable structures corresponding to similar mass spectra belonging to a group with dozens of isomers (e.g., tetrachlorinated biphenyls, TeCBs). This strategy quantifies and compares the values of enthalpies of formation (Δ(f)H) obtained by QCC for some isobaric ions from the electron ionization (EI)-MS mass spectra, to the corresponding relative intensities. The result of CSI is provided in the form of lists of decreasing probabilities calculated for all the position-isomeric structures using the specialized software package CSI-Diff-MS Analysis 3.1.1. The simulation of CSI with ORD, LCOR, and their coupling of six TeCBs (IUPAC no. 44, 46, 52, 66, 74, and 77) has allowed us to find the best semiempirical molecular-orbital methods for several of their common isobaric fragments. The study of algorithms and strategy for the entire group of TeCBs (42 isomers) was made with one of the optimal variants for the computation of Δ(f)H using semiempirical molecular orbital methods of HyperChem: AM1 for M(+•) and [M - 4Cl](+•) ions and RM1 for [M - Cl](+) and [M - 2Cl](+•). The analytical performance of ORD, LCOR, and their coupling resulted from the CSI simulation of an analyte of known structure, using a decreasing number of isomeric standards, s = 5, 4, 3, and 2. Compared with the results obtained by a classical library search for TeCB isomers, the novel strategies of assigning structures of isomers with very similar mass spectra based on ORD, LCOR, and their coupling were much more efficient, because they provide the correct structure at the top of the probability list. Databases used in these CSI

  10. Electronic Structure of Doped Trans-Polyacetylene

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The behavior of electronic structures of doped trans-polyacetylene is revealed by a simplemethod. (C24H26)+n is used to simulate p-type doped trans-polyacetylene at various doping concentrations.The electronic structure is calculated by CNDO/2 method. These calculations show that at low doping lev-el, the decrease of electronic energy compensates the increase of elastic energy, thus the bond alternationexists, and the charge carriers are solitons. When doping level is high, the increase of elastic energy islarger than the decrease of electronic energy, the bond alternation disappears, solitons no longer exist,and polyacetylene is in a metalic state.

  11. Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 Perovskites: FP-(L)APW+lo calculations

    Science.gov (United States)

    Hiadsi, S.; Bouafia, H.; Sahli, B.; Abidri, B.; Bouaza, A.; Akriche, A.

    2016-08-01

    This study presents a theoretical prediction of the structural, mechanical, electronic and thermal properties of the zinc-based Perovskites (AgZnF3 and KZnF3) within the framework of Density Functional Theory (DFT) using All-electron self consistent Full Potential Augmented Plane Waves plus local orbital FP-(L)APW + lo method. To make our work comparable and reliable, several functional were used for the exchange-correlation potential. Also, this study intends to provide a basis and an improvement for updating either the values already predicted by other previous work (by using obsolete functional) or to predict them for the first time. GGA-PBE and GGA-PBEsol were used to predict the structural properties of AgZnF3 and KZnF3 Perovskites such as lattice parameter, bulk modulus and its pressure derivative and the cohesive energy. For these properties, the found values are in very good agreement; also those found by GGA-PBEsol are closer to other available previous and experimental results. The electronic properties of these materials are investigated and compared to provide a consolidated prediction by using the modified Becke Johnson potential TB-mBJ with other functional; the values found by this potential are closer to the available proven results and show that these materials exhibit an indirect gap from R to Γ point. The charge densities plot for [110] direction and QTAIM (Quantum Theory of Atoms in Molecules) theory indicate that ionic character is predominate for (K, Ag, Zn)sbnd F bonds. Finally, the effect of temperature and pressure on the unit cell volume, the heat capacity CV and entropy were studied using the quasi-harmonic Debye model.

  12. Solid state 1H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation

    Science.gov (United States)

    Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Odhner, Hosanna R.; Beckmann, Peter A.

    2014-05-01

    We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state 1H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the 1H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.

  13. Solid state {sup 1}H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xianlong, E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, 4 North Jianshe Rd., 2nd Section, Chengdu 610054 (China); Mallory, Frank B. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Mallory, Clelia W. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Odhner, Hosanna R.; Beckmann, Peter A., E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Department of Physics, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States)

    2014-05-21

    We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state {sup 1}H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the {sup 1}H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.

  14. Electronic structure of selected thiazydes by means of {sup 35}Cl NQR and quantum chemistry calculation methods; Struktura elektronowa wybranych tiazydow badana metoda {sup 35}Cl - NQR oraz metodami obliczeniowymi chemii kwantowej

    Energy Technology Data Exchange (ETDEWEB)

    Latosinska, J.N.; Kasprzak, J.; Mazurek, P.; Nogaj, B. [Inst. Fizyki, Univ. A. Mickiewicza, (Poland); Latosinska, M. [Politechnika Poznanska, Poznan (Poland)

    1995-12-31

    The {sup 35}Cl NQR as well as MNDO and INDO quantum chemistry calculation methods have been used for determination of electronic structure of selected benzo ditiazine derivatives. The most probable molecular conformation has been taken into account. Also molecular dynamics has been studied for hydro chloro thiazole. The resonant frequency temperature dependence has been measured in the range of 77 - 300 K. 7 refs, 6 figs, 3 tabs.

  15. Three-dimensional rf structure calculations

    International Nuclear Information System (INIS)

    The calculation of three-dimensional rf structures is rapidly approaching adolescence, after having been in its infancy for the last four years. This paper will show the kinds of calculations that are currently being performed in the frequency domain and is a companion paper to one in which time-domain calculations are described. 13 refs., 14 figs

  16. Structural and electronic inhomogeneity for graphene grown on the C-face of SiC: Insights from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Deretzis, I., E-mail: ioannis.deretzis@imm.cnr.it; La Magna, A.

    2014-02-01

    The graphitization of the SiC(0 0 0 1{sup ¯}) plane, commonly referred to as the C-face of SiC, takes place through the sublimation and reorganization of surface atoms upon high-temperature annealing. Often, such reorganization gives rise to ordered atomic reconstructions over the ideally flat (0 0 0 1{sup ¯}) plane. In this article, we use the density functional theory to model graphene/SiC(0 0 0 1{sup ¯}) interfaces with an (1 × 1), (2 × 2) and (3 × 3) SiC periodicity. Our results indicate that the interface geometry can be crucial for both the stability and the electronic characteristics of the first graphitic layer, revealing a complex scenario of binding, doping and electronic correlations. We argue that the presence of more than one interface geometry at different areas of the same sample could be a reason for structural inhomogeneity and n- to p-type transitions.

  17. Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations.

    Science.gov (United States)

    Arockia Doss, M; Savithiri, S; Rajarajan, G; Thanikachalam, V; Anbuselvan, C

    2015-12-01

    FT-IR and FT-Raman spectra of 3-pentyl-2,6-di(furan-2-yl) piperidin-4-one (3-PFPO) were recorded in the solid phase. The structural and spectroscopic analyses of 3-PFPO were made by using B3LYP/HF level with 6-311++G(d, p) basis set. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Comparison of the observed fundamental vibrational frequencies of 3-PFPO with calculated results by HF and DFT methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The electronic properties such as excitation energies, oscillator strength, wavelengths and HOMO-LUMO energies were obtained by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen, oxygen and hydrogen were calculated using B3LYP/6-311++G(d, p) level theory. Moreover, thermodynamic properties (heat capacities, entropy and enthalpy) of the title compound at different temperatures were calculated in gas phase. PMID:26172464

  18. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  19. 第一性原理计算水对缬氨酸电子结构的等效势%Ab Initio Calculation of Equivalent Potential of Water for Electronic Structure of Valine

    Institute of Scientific and Technical Information of China (English)

    郑浩平; 吴丽华; 李根

    2013-01-01

    用第一性原理、全电子、从头计算方法构造了水溶液对缬氨酸(Val)电子结构的等效势.首先用自由团簇计算法得到能量最低时水分子与缬氨酸的相对空间位形,然后用团簇埋入自洽计算(SCCE)方法计算缬氨酸在水分子势下的电子结构,最后用偶极子势代替水分子势.结果表明:由于水溶液的存在,缬氨酸费米面下八个能级每个能级平均上升了约0.775 5 eV;水溶液对缬氨酸电子结构的影响可以很好地被偶极子势模拟.因此,所得的偶极子势可以直接运用到水溶液中蛋白质电子结构的计算中.%The equivalent potential of water for the electronic structure of valine (Val) was constructed on the basis of the first-principles, all-electron, ab initio calculations. The process involved three steps. First, a search for the minimum-energy configuration of the system Val + 7H2O was carried out by free cluster calculation. Then, the electronic structure of valine with the potential of water molecules was calculated with the self-consistent cluster-embedding (SCCE) method. Finally, the effect of water was simulated on valine by dipoles. Results show that the major effect of water on the electronic structure of valine is to raise the eigenvalues of eight orbitals under Fermi surface by about 0. 775 5 eV on average. The effect of water on the electronic structure of valine can be well simulated by dipoles. The equivalent potential obtained can be applied directly to the calculation of the electronic structures of proteins in solution.

  20. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

    OpenAIRE

    Cabaret, Delphine; Bordage, Amélie; Juhin, Amélie; Arfaoui, M.; Gaudry, Emilie

    2010-01-01

    We first present an extended introduction of the various methods used to extract electronic and structural information from the K pre-edge X-ray absorption spectra of 3d transition metal ions. The K pre-edge structure is then modelled for a selection of 3d transition metal compounds and analyzed using first-principles calculations based on the density functional theory (DFT) in the local density approximation (LDA). The selected compounds under study are presented in an ascending order of ele...

  1. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.

    Science.gov (United States)

    Fink, Karin

    2006-04-01

    Oxygen vacancies at the polar O terminated (0001) surface of ZnO are of particular interest, because they are discussed as active sites in the methanol synthesis. In general, the polar ZnO surfaces are stabilized by OH groups, therefore O vacancies can be generated by removing either O atoms or OH or H2O groups from the surface. These defects differ in the number of electrons in the vacancy and the number of OH groups in the neighborhood. In the present study, the electronic structure and the adsorption properties of four different types of oxygen vacancies have been investigated by means of embedded cluster calculations. We performed ab initio calculations on F+ like surface excitations for the different defect types and found that the transition energies are above the optical band-gap, while F+ centers in bulk ZnO show a characteristic optical excitation at 3.19 eV. Furthermore, we studied the adsorption of CO2 and CO at the different defect sites by DFT calculations. We found that CO2 dissociates at electron rich vacancies into CO and an O atom which remains in the vacancy. At the OH vacancy which contains an unpaired electron CO2 adsorbed in the form of CO2-, while it adsorbed as a linear neutral molecule at the H2O defect. CO adsorbed preferentially at the H2O defect and the OH defect, both with a binding energy of 0.3 eV. PMID:16633631

  2. Calculation of electron wave functions and refractive index of Ne

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The radial wave functions of inner electron shell and outer electron shell of a Ne atom were obtained by the approximate analytical method and tested by calculating the ground state energy of the Ne atom. The equivalent volume of electron cloud and the refractive index of Ne were calculated. The calculated refractive index agrees well with the experimental result. Relationship between the refractive index and the wave function of Ne was discovered.

  3. Electronic stopping cross sections for use in ion range calculation

    International Nuclear Information System (INIS)

    Theoretical and empirical methods of determining the electronic stopping cross sections are discussed. The values used by various authors in ion range calculations are outlined. Recommendations are made for future range calculations. (author)

  4. Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Reboredo, F A; Hood, R Q; Kent, P C

    2009-01-06

    We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication [Phys. Rev. B 77 245110 (2008)]. Tests of the method are

  5. Electronic structure and conformational properties of the amide linkage Part 9. Geometrical and electronic structures of N-alkenyllactams as determined by PE spectroscopy and semiempirical quantum chemical calculations

    Science.gov (United States)

    Woydt, Michael; Rademacher, Paul

    1992-01-01

    N-Alkenyllactams with a ring size from five to seven were studied by semiempirical quantum chemical methods (MNDO and AM1) and photoelectron (PE) spectroscopy. While MNDO leads to a minimum-energy conformation with a clinal alkenyl group, AM1 reveals the antiperiplanar conformation as the most stable one. The following sequence of the three highest occupied MOs was found by AM1: antisymmetric combination of π CC and n N (π 3, HOMO), oxygen lone-pair MO (n o, HOMO-1) and symmetric combination of π CC and n N (π 2 HOMO-2). MNDO calculations give the following orbital sequence: π CC (HOMO), n N and n O. In the AM1 calculations, substantial through-bond interactions were found, while in the MNDO calculations through-space interactions are favoured. The PE spectra of the investigated compounds agree better with the AM1 than with the MNDO results.

  6. Electron-Phonon Scattering in Semiconductor Structures with One-Dimensional Electron Gas

    OpenAIRE

    Pozdnyakov, Dmitry; Galenchik, Vadim

    2006-01-01

    In this study a method for calculation of the electron-phonon scattering rate in semiconductor structures with one-dimensional electron gas is developed. The energy uncertainty of electrons is taken into account.

  7. Electronic structure of sulfanilamides

    Energy Technology Data Exchange (ETDEWEB)

    Grechishkin, V.S.; Grechishkina, R.V.; Starovoitova, O.V.

    1986-05-01

    At present, about 30,000 derivatives of sulfanilamide are known. The establishment of a relationship between the structure of these compounds and their bacteriostatic activity is an urgent problem. In the present work, this problem is solved by means of NQR and NMR spectroscopy. Since the content of the /sup 14/N nuclei in these molecules is not high, to run the NQR, they used the double resonance method. Some samples of the sulfanilamides were studied by direct pulsed NQR method. The high resolution NMR spectra were run in heavy water solution on a RS-60MA spectrometer. All the measurements were carried out at 120/sup 0/K in the solid phase. The results of the calculation of eQq/sub zz/ for the NH/sub 2/ groups in the sulfanilamide residue are listed. To interpret the results by the MO LCAO method in the Hueckel approximation on the EC-1022 computer by a special FORTRAN program, they calculated the charged rho on an atom in the amino group with parameters of hetero atoms and coupling constants.

  8. Electron propagator calculations on linear and branched carbon cluster dianions

    Energy Technology Data Exchange (ETDEWEB)

    Zakrzewski, V.G.; Ortiz, J.V. [Univ. of New Mexico, Albuquerque, NM (United States)

    1994-12-31

    Electron propagator calculations have been performed on linear carbon cluster dianions from C{sub 7}{sup 2-} to C{sub 10}{sup 2-} and on branched C{sub 7}{sup 2-}, C{sub 9}{sup 2-} and C{sub 11}{sup 2-} structures which have a central, tricoordinate carbon bound to three branches with alternating long and short bonds. The more stable, branched isomer of C{sub 7}{sup 2-} has a positive vertical ionization energy, but the linear form does not. While linear C{sub 10}{sup 2-} is stable with respect to electron loss, it is not possible to decide from these calculations whether linear C{sub 8}{sup 2-} and C{sub 9}{sup 2-} have the same property. There is evidence that better calculations would obtain bound C{sub 8}{sup 2-} and C{sub 9}{sup 2-} species. All branched dianions have positive, vertical ionization energies. Feynman-Dyson amplitudes for dianion ionization energies display delocalized {pi} bonding, with the two terminal carbons of the longest branches making the largest contributions.

  9. Atomic Structure Calculations for Neutral Oxygen

    OpenAIRE

    Alonizan, Norah; Qindeel, Rabia; Ben Nessib, Nabil

    2016-01-01

    Energy levels and oscillator strengths for neutral oxygen have been calculated using the Cowan (CW), SUPERSTRUCTURE (SS), and AUTOSTRUCTURE (AS) atomic structure codes. The results obtained with these atomic codes have been compared with MCHF calculations and experimental values from the National Institute of Standards and Technology (NIST) database.

  10. The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

    International Nuclear Information System (INIS)

    The electronic structure and thermoelectric properties of MTl9Te6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl9Te6 and SbTl9Te6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl9Te6. Near the bottom of the conduction bands, the number of band valleys of SbTl9Te6 is four and is larger than that of BiTl9Te6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl9Te6 has a larger electrical conductivity relative to relaxation time (σ/τ) along the z-direction than that of SbTl9Te6, the results show that the transport properties of SbTl9Te6 are better than those of BiTl9Te6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S2σ/τ) for SbTl9Te6 reaches 4.30 × 1011 W/K2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature

  11. Electronic band structure and photoemission: A review and projection

    International Nuclear Information System (INIS)

    A brief review of electronic-structure calculations in solids, as a means of interpreting photoemission spectra, is presented. The calculations are, in general, of three types: ordinary one-electron-like band structures, which apply to bulk solids and are the basis of all other calculations; surface modified calculations, which take into account, self-consistently if at all possible, the presence of a vacuum-solid interface and of the electronic modifications caused thereby; and many-body calculations, which go beyond average-field approximations and consider dynamic rearrangement effects caused by electron-electron correlations during the photoemission process. 44 refs

  12. The Hondo 15 program for calculation of molecule electronic structure: its adaptation to Cyber 170/750 system of IEAv and use manual

    International Nuclear Information System (INIS)

    The HONDO/5 program, herein described, performs a Hartree-Fock-Roothaan type calculation in molecules employing Gaussian type functions in the expansion of the molecular orbitals. After a brief exposition of the method upon which the theory is based, a new manual is presented in a more detailed version than the original one. (Author)

  13. Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface reconstruction from ab-initio calculations

    Science.gov (United States)

    Ricca, Chiara; Ringuedé, Armelle; Cassir, Michel; Adamo, Carlo; Labat, Frédéric

    2016-05-01

    The structural, electronic and surface properties of the mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates were studied through periodic calculations performed at the density functional theory (DFT) level, using three different exchange-correlation functionals. The hybrid functional PBE0 was found to be the best one to describe both geometric and electronic features of bulk LiNaCO3 and LiKCO3. Polar (001) and non-polar (110) low index surfaces were taken into account, the first one being found the most stable in both cases, after reconstruction. Both introduction of vacancies (R1) and octopolar terminations (R2) of (001), exposing Li ((001)Li) or Na ((001)Na) were described in detail. The computed stability order for the reconstructed surfaces in gas phase is: (001)R1Na > > (001)R1Li > (001)R2Na ≈ (001)R2Li. The obtained information, in particular regarding the electronic and surface properties, could be used in future to help understanding the role of mixed carbonates as component of oxide-carbonate electrolytes for low temperature solid oxide fuel cells (LT-SOFCs) applications, especially as reasonable starting points for dynamics calculations of liquid molten carbonates based systems.

  14. Electronic Structure and Optical Properties of Cu2ZnGeSe4. First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Sukgeun [National Renewable Energy Lab. (NREL), Golden, CO (United States); Park, Ji-Sang [National Renewable Energy Lab. (NREL), Golden, CO (United States); Donohue, Andrea [J. A. Woollam Co. Inc., Lincoln, NE (United States); Christensen, Steven T. [National Renewable Energy Lab. (NREL), Golden, CO (United States); To, Bobby [National Renewable Energy Lab. (NREL), Golden, CO (United States); Beall, Carolyn [National Renewable Energy Lab. (NREL), Golden, CO (United States); Wei, Su-Huai [National Renewable Energy Lab. (NREL), Golden, CO (United States); Repins, Ingid L. [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2015-11-19

    Cu2ZnGeSe4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu2ZnGeSe4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu2ZnSnSe4 . The spectral features for Cu2ZnGeSe4 appear to be weaker and broader than those for Cu2ZnSnSe4 , which is possibly due to more structural imperfections presented in Cu2ZnGeSe4 than Cu2ZnSnSe4 .

  15. Electronic structure of the actinide dioxides

    International Nuclear Information System (INIS)

    The electronic properties of the fluorite structured actinide dioxides have been investigated using the linear muffin tin orbital method in the atomic sphere approximation. CaF2 with the same structure was also studied because of the relative simplicity of its electronic structure and the greater amount of experimental data available. Band structures were calculated both non self consistently and self consistently. In the non self consistent calculations the effect of changing the approximation to the exchange-correlation potential and the starting atomic configurations was examined. Using the concepts of canonical bands the effects of hybridization were investigated. In particular the 5f electrons included in the band picture were found to mix more strongly into the valence band than indicated by experiment. On this basis the 5f electrons were not included in self consistent calculations which in the density functional formalism are capable of yielding ground state properties. Because of the non participation of the f electrons in the bonding UO2 only was considered as representative of the actinide dioxides. For comparison CaF2 was also examined. Using Pettifor's pressure formula to determine the equilibrium condition the lattice constants were calculated to be 0.5% and 5% respectively below the experimental values. (author)

  16. QCD Anomalous Structure of Electron

    OpenAIRE

    Slominski, Wojciech

    1998-01-01

    The parton content of the electron is analyzed within perturbative QCD. It is shown that electron acquires an anomalous component from QCD, analogously to photon. The evolution equations for the `exclusive' and `inclusive' electron structure function are constructed and solved numerically in the asymptotic $Q^2$ region.

  17. Structural, Electronic, and Optical Properties of BiOX1-xYx (X, Y = F, Cl, Br, and I) Solid Solutions from DFT Calculations.

    Science.gov (United States)

    Zhao, Zong-Yan; Liu, Qing-Lu; Dai, Wen-Wu

    2016-01-01

    Six BiOX1-xYx (X, Y = F, Cl, Br, and I) solid solutions have been systematically investigated by density functional theory calculations. BiOCl1-xBrx, BiOBr1-xIx, and BiOCl1-xIx solid solutions have very small bowing parameters; as such, some of their properties increase almost linearly with increasing x. For BiOF1-xYx solid solutions, the bowing parameters are very large and it is extremely difficult to fit the related calculated data by a single equation. Consequently, BiOX1-xYx (X, Y = Cl, Br, and I) solid solutions are highly miscible, while BiOF1-xYx (Y = Cl, Br, and I) solid solutions are partially miscible. In other words, BiOF1-xYx solid solutions have miscibility gaps or high miscibility temperature, resulting in phase separation and F/Y inhomogeneity. Comparison and analysis of the calculated results and the related physical-chemical properties with different halogen compositions indicates that the parameters of BiOX1-xYx solid solutions are determined by the differences of the physical-chemical properties of the two halogen compositions. In this way, the large deviation of some BiOX1-xYx solid solutions from Vegard's law observed in experiments can be explained. Moreover, the composition ratio of BiOX1-xYx solid solutions can be measured or monitored using optical measurements.

  18. Structural and electronic properties of zinc blende B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloys via first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Abdiche, A., E-mail: abdiche_a@yahoo.fr [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Baghdad, R. [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Department of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia); Riane, R. [Computational Materials Science Laboratory, University Research of Sidi-Bel-Abbes, 22000 Algeria (Algeria); Al-Douri, Y. [Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Guemou, M. [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-02-01

    The structural and electronic properties of cubic zinc blende BN, BP, AlN and AlP compounds and their B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloys, have been calculated using the non relativistic full-potential linearized-augmented plane wave FP-LAPW method. The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW) as well as the generalized gradient approximation (GGA) of Perdew-Burke and Ernzerhof (GGA-PBE). The calculated structural properties of BN, BP, AlN and AlP compounds are in good agreement with the available experimental and theoretical data. A nonlinear variation of compositions x and y with the lattice constants, bulk modulus, direct and indirect band gaps is found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical value. To our knowledge this is the first quantitative theoretical investigation on B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloy and still awaits experimental confirmations.

  19. Coupled-channels-optical calculation of electron-helium scattering

    International Nuclear Information System (INIS)

    Cross sections for electron impact excitation of the singlet n = 1 and 2 states of the helium atom at various energies ranging from 30-200eV are calculated using the coupled-channels optical method with the half-on-shell polarisation potential. The electron impact coherence parameters for the excitation to the 21P state are also calculated. Overall good, semiquantitative agreement with experiment is achieved. 33 refs., 1 tab., 6 figs

  20. An electronic structure perspective of graphene interfaces

    Science.gov (United States)

    Schultz, Brian J.; Dennis, Robert V.; Lee, Vincent; Banerjee, Sarbajit

    2014-03-01

    The unusual electronic structure of graphene characterized by linear energy dispersion of bands adjacent to the Fermi level underpins its remarkable transport properties. However, for practical device integration, graphene will need to be interfaced with other materials: 2D layered structures, metals (as ad-atoms, nanoparticles, extended surfaces, and patterned metamaterial geometries), dielectrics, organics, or hybrid structures that in turn are constituted from various inorganic or organic components. The structural complexity at these nanoscale interfaces holds much promise for manifestation of novel emergent phenomena and provides a means to modulate the electronic structure of graphene. In this feature article, we review the modifications to the electronic structure of graphene induced upon interfacing with disparate types of materials with an emphasis on iterative learnings from theoretical calculations and electronic spectroscopy (X-ray absorption fine structure (XAFS) spectroscopy, scanning transmission X-ray microscopy (STXM), angle-resolved photoemission spectroscopy (ARPES), and X-ray magnetic circular dichroism (XMCD)). We discuss approaches for engineering and modulating a bandgap in graphene through interfacial hybridization, outline experimental methods for examining electronic structure at interfaces, and overview device implications of engineered interfaces. A unified view of how geometric and electronic structure are correlated at interfaces will provide a rational means for designing heterostructures exhibiting emergent physical phenomena with implications for plasmonics, photonics, spintronics, and engineered polymer and metal matrix composites.

  1. DFT calculations study of structural, electronic, and optical properties of Cu{sub 2}ZnSn(S{sub 1−x}Se{sub x}){sub 4} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Zong-Yan, E-mail: zzy@kmust.edu.cn [Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093 (China); Liu, Qing-Lu [Key Laboratory of Micro/Nano Materials and Technology of Yunnan Province, Yunnan University, Kunming 650091 (China); Zhao, Xiang [Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093 (China)

    2015-01-05

    Highlights: • CZTSSe alloys in four crystal structures were studied by DFT calculations. • The parameters of CZTSSe alloys are nearly linear varying with Se compositions. • The composition of CZTSSe alloys could be determined by conventional optical measurements. - Abstract: As promising solar cell absorb materials, detailed density functional theory calculations of the structural, electronic, and optical properties of Cu{sub 2}ZnSn(S{sub 1−x}Se{sub x}){sub 4} alloys with different crystal structures (including: zincblende-derived kesterite, zincblende-derived stannite, wurtzite-derived kesterite, and wurtzite-derived stannite) over the whole range of Se composition from x = 0 to x = 1 were systematically investigated in the present work. The calculated results revealed that the lattice constants variation of Cu{sub 2}ZnSn(S{sub 1−x}Se{sub x}){sub 4} alloys obey the Vegard’s law; and the wurtzite-derived alloys have better alloy solubility and component-uniform compared with zincblende-derived alloys. In the whole range of x, the calculated lattice constants, band gaps, dielectric constants, and refractive index are nearly linear varying with Se compositions. Using the fitting functional relationships, one not only designs suitable Cu{sub 2}ZnSn(S{sub 1−x}Se{sub x}){sub 4} alloys as absorber materials for solar cells, but also determines the composition of Cu{sub 2}ZnSn(S{sub 1−x}Se{sub x}){sub 4} alloys by conventional optical measurements in practice.

  2. Nuclear structure calculations for astrophysical applications

    International Nuclear Information System (INIS)

    Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

  3. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    P Modak; R S Rao; B K Godwal; S K Sikka

    2002-05-01

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with experiment. We obtain the mass enhancement parameter by using our calculated (F) and the experimental specific heat data. The c is found to be 24.7 K.

  4. Convergent J-matrix calculation of electron-lithium resonances

    International Nuclear Information System (INIS)

    The recently developed convergent J-matrix method is used to calculate resonances in the electron-lithium scattering cross sections (elastic, total, 22p, 32S, 32P and 32D). The positions and widths of the resonances are calculated using the poles of the S-matrix. 23 refs., 3 tabs., 2 figs

  5. Overview of nuclear structure with electrons

    Energy Technology Data Exchange (ETDEWEB)

    Geesaman, D. F.

    1999-12-03

    Following a broad summary of the author's view of nuclear structure in 1974, he will discuss the key elements they have learned in the past 25 years from the research at the M.I.T. Bates Linear Accelerator center and its sister electron accelerator laboratories. Electron scattering has provided the essential measurements for most of the progress. The future is bright for nuclear structure research as their ability to realistically calculate nuclear structure observables has dramatically advanced and they are increasingly able to incorporate an understanding of quantum chromodynamics into their picture of the nucleus.

  6. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  7. First-principles calculation of electronic structure of (Zn,Al) O and analysis of its conductivity%(Zn,Al)O电子结构第一性原理计算及电导率的分析

    Institute of Scientific and Technical Information of China (English)

    刘建军

    2011-01-01

    采用第一性原理平面波赝势方法和广义梯度近似计算了ZnO与(Zn,Al)O的电子结构.结合分子轨道理论,从原子布居、键布居、能带结构和态密度角度分析了掺Al前后ZnO的成键情况及对电子间相互作用的影响.利用第一性原理计算结果理论推导计算了(Zn,Al)O的载流子浓度并进一步分析了ZnO电导率的变化情况.与实验结果比较可知,掺Al后ZnO载流子浓度增加,并且ZnO的电导率比未掺杂时有了显著的提高.%The electronic structures of ZnO and (Zn, Al)O are investigated by using the first-principles pseudopotential plane wave method in the generalized gradient approximation. The effects of Al doping on the bonding of ZnO and the interaction between electrons are analyzed from atomic population, bond population, energy band and electronic density of states based on the molecular orbital theory. Carrier concentration of (Zn, Al )O is calculated from the first-principles calculations, furthermore the change in ZnO conductivity is analyzed. The carrier concentration and the conductivity of ZnO are increased significantly by Al doped ZnO compared with the experimental results.

  8. Influence of halide composition on the structural, electronic, and optical properties of mixed CH3NH3Pb (I1-xBrx) 3 perovskites calculated using the virtual crystal approximation method

    Science.gov (United States)

    Jong, Un-Gi; Yu, Chol-Jun; Ri, Jin-Song; Kim, Nam-Hyok; Ri, Guk-Chol

    2016-09-01

    Extensive studies have demonstrated the promising capability of the organic-inorganic hybrid halide perovskite CH3NH3PbI3 in solar cells with a high power conversion efficiency exceeding 20%. However, the intrinsic as well as extrinsic instabilities of this material remain the major challenge to the commercialization of perovskite-based solar cells. Mixing halides is expected to resolve this problem. Here, we investigate the effect of chemical substitution in the position of the halogen atom on the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb (I1-xBrx) 3 with a pseudocubic phase using the virtual crystal approximation method within density functional theory. With an increase of Br content x from 0.0 to 1.0, the lattice constant decreases in proportion to x with the function of a (x )=6.420 -0.333 x (Å), while the band gap and the exciton binding energy increase with the quadratic function of Eg(x ) =1.542 +0.374 x +0.185 x2 (eV) and the linear function of Eb(x ) =0.045 +0.057 x (eV), respectively. The photoabsorption coefficients are also calculated, showing a blueshift of the absorption onsets for higher Br contents. We calculate the phase decomposition energy of these materials and analyze the electronic charge density difference to estimate the material stability. Based on the calculated results, we suggest that the best match between efficiency and stability can be achieved at x ≈0.2 in CH3NH3Pb (I1-xBrx) 3 perovskites.

  9. Electronic structures of TiO2-TCNE, -TCNQ, and -2,6-TCNAQ surface complexes studied by ionization potential measurements and DFT calculations: Mechanism of the shift of interfacial charge-transfer bands

    Science.gov (United States)

    Fujisawa, Jun-ichi; Hanaya, Minoru

    2016-06-01

    Interfacial charge-transfer (ICT) transitions between inorganic semiconductors and π-conjugated molecules allow direct charge separation without loss of energy. This feature is potentially useful for efficient photovoltaic conversions. Charge-transferred complexes of TiO2 nanoparticles with 7,7,8,8-tetracyanoquinodimethane (TCNQ) and its analogues (TCNX) show strong ICT absorption in the visible region. The ICT band was reported to be significantly red-shifted with extension of the π-conjugated system of TCNX. In order to clarify the mechanism of the red-shift, in this work, we systematically study electronic structures of the TiO2-TCNX surface complexes (TCNX; TCNE, TCNQ, 2,6-TCNAQ) by ionization potential measurements and density functional theory (DFT) calculations.

  10. Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Foti, Giuseppe;

    2014-01-01

    We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS line shapes for molecular junctions close...

  11. An efficient k.p method for calculation of total energy and electronic density of states

    CERN Document Server

    Iannuzzi, M; Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells.

  12. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... mRy. Very small pieces of Fermi surface, which have not yet been observed experimentally, are predicted for Os. The limited amount of experimental information available for Zr can be fairly satisfactorily interpreted if the calculated d bands are raised by about 10-20 mRy relative to the sp bands...

  13. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  14. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.;

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...... framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  15. Electronic properties of cubic TaC{sub x}N{sub 1-x}: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua

    2009-03-20

    To investigate the influence of substitution of carbon atoms for nitrogen atoms in the cubic TaC{sub x}N{sub 1-x} carbonitrides, total and partial densities of states were calculated for TaC, TaC{sub 0.5}N{sub 0.5} and TaN compounds (NaCl structure) using the self-consistent cluster (with the FEFF8 code) and ab initio band-structure augmented plane wave + local orbitals (APW + LO) methods. In the present work a rather good agreement of the theoretical FEFF8 and APW + LO data for electronic properties of the TaC{sub x}N{sub 1-x} system under consideration was obtained. The results indicate that a strong hybridization of the Ta 5d- and C(N) 2p-like states is characteristic for the valence band of the TaC{sub x}N{sub 1-x} carbonitrides. When going from TaC to TaN through the TaC{sub 0.5}N{sub 0.5} carbonitride, the main maxima of curves representing total and partial Ta 5d densities of states shift in the direction opposite to the position of the Fermi level. In the above sequence of compounds, an increase of occupation of the near-Fermi sub-band formed by contributions of Ta 5d(t{sub 2g}) states has been detected. The theoretical FEFF8 and APW + LO results for the electronic structure of the TaC{sub x}N{sub 1-x} carbonitrides were found to be in excellent agreement with the experimental data derived in the present work employing X-ray photoelectron, emission and absorption spectroscopy methods for cubic TaC{sub 0.98}, TaC{sub 0.52}N{sub 0.49} and TaN{sub 0.97} compounds.

  16. Multiconfiguration calculations of electronic isotope shift factors in Al I

    CERN Document Server

    Filippin, Livio; Ekman, Jörgen; Fritzsche, Stephan; Godefroid, Michel; Jönsson, Per

    2016-01-01

    The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Two computational approaches are adopted for the estimation of the mass- and field shift factors. Within these approaches, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and estimate theoretical uncertainties of the isotope shift factors.

  17. Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

    Science.gov (United States)

    Lee, J.; Lu, W.; Kioupakis, E.

    2014-11-01

    Tantalum pentoxide (Ta2O5) is extensively studied for its attractive properties in dielectric films, anti-reflection coatings, and resistive switching memory. Although various crystalline structures of tantalum pentoxide have been reported, its structural, electronic, and optical properties still remain a subject of research. We investigate the electronic and optical properties of crystalline and amorphous Ta2O5 structures using first-principles calculations based on density functional theory and the GW method. The calculated band gaps of the crystalline structures are too small to explain the experimental measurements, but the amorphous structure exhibits a strong exciton binding energy and an optical band gap (˜4 eV) in agreement with experiment. We determine the atomic orbitals that constitute the conduction band for each polymorph and analyze the dependence of the band gap on the atomic geometry. Our results establish the connection between the underlying structure and the electronic and optical properties of Ta2O5.

  18. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan [1] that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large scale computer simulation. We started out by calculating the nucleon form factors ₋ electromagnetic [2], axial-vector [3], π NN [4], and scalar [5] form factors, the quark spin contribution [6] to the proton spin, the strangeness magnetic moment [7], the quark orbital angular momentum [8], the quark momentum fraction [9], and the quark and glue decomposition of the proton momentum and angular momentum [10]. These first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations [11, 12]. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors [13], charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs [14], the

  19. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei; Draper, Terrence

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan [1] that \\understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out rst-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large scale computer simulation. We started out by calculating the nucleon form factors { electromagnetic [2], axial-vector [3], NN [4], and scalar [5] form factors, the quark spin contribution [6] to the proton spin, the strangeness magnetic moment [7], the quark orbital angular momentum [8], the quark momentum fraction [9], and the quark and glue decomposition of the proton momentum and angular momentum [10]. These rst round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical e ects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge con gurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations [11, 12]. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at 300 MeV and obtained the strange form factors [13], charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs [14], the strangeness and charmness [15], the

  20. R-Matrix Calculations of Electron Molecule Collision Data

    International Nuclear Information System (INIS)

    Results for R-matrix calculations performed during the Coordinated Research Project (CRP) on Atomic and Molecular Data for Plasma Modelling are discussed. Electron collision problems studied include collisions with various carbon containing molecules including C2, HCCH, CH4, C2H6 and C3H8. (author)

  1. Calculation of electron beam source with a variable intensity

    International Nuclear Information System (INIS)

    Calculation on an electron beam source with a variable intensity of the current on the output is presented. Such beams are planned to be used at surface metal treatment (casehardening). The problem of analysis and synthesis of source electromagnetic system is computerized with the use of display. When analysis is performed in calculated electromagnetic fields due to electrodes and solenoid, equation of motion for electron emission was solved. The synthesis (the choice of source optimal parameters) was realized by numerical experiment. The form of electrodes, their potentials, which produce electron beams with a cross section of 3 mm2 on output at 5A current have been found. It is shown that the variation of position of emitting electrode or of deflecting electrode potential could change twice the current on the source output

  2. First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

    International Nuclear Information System (INIS)

    The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μB for Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries. (condensed matter: structural, mechanical, and thermal properties)

  3. First-principle Calculation of Electronic Structure of N, Hf Sigle-doped and Co-doped ZnO%N、Hf单掺和共掺ZnO电子结构的第一性原理计算

    Institute of Scientific and Technical Information of China (English)

    张文蕾; 马梅; 张航; 彭彩云; 容婧婧; 张晋鲁; 张丽丽

    2015-01-01

    基于第一性原理密度泛函理论,计算分析了纯ZnO,N、Hf单掺和共掺后ZnO体系的晶格常数、能带结构和态密度。计算结果表明:单掺时较纯ZnO体系的体积呈增大趋势,共掺时比N单掺略大;带隙宽度也呈现类似变化。此4种体系相比,N、Hf共掺的ZnO具有相对稳定的结构,相对较窄的带隙,与Hf单掺相比较弱的n型体系。%In this paper, we calculated and analyzed the lattice constant, electronic band structure and density of state of pure ZnO, N-doped, Hf-doped and N-Hf co-doped ZnO by first-principles based upon the density func⁃tion theory (DFT). The calculation results show that, compared with pure ZnO, the volume of single doped showed a trend of increase, while in co-doped only slightly larger than N, and so did the Band gap width. Compared with the four types of system, the phase of N-Hf co-doped ZnO has a relatively stable structure, relatively narrow band gap, and present a weak n type system when Compared with Hf-doped.

  4. Monte-Carlo simulation of backscattered electrons in Auger electron spectroscopy. Part 1: Backscattering factor calculation

    Energy Technology Data Exchange (ETDEWEB)

    Tholomier, M.; Vicario, E.; Doghmane, N.

    1987-10-01

    The contribution of backscattered electrons to Auger electrons yield was studied with a multiple scattering Monte-Carlo simulation. The Auger backscattering factor has been calculated in the 5 keV-60 keV energy range. The dependence of the Auger backscattering factor on the primary energy and the beam incidence angle were determined. Spatial distributions of backscattered electrons and Auger electrons are presented for a point incident beam. Correlations between these distributions are briefly investigated.

  5. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Jorgensen, Poul

    2013-01-01

    Ab initio quantum chemistry is increasingly paired with computational methods to solve intractable problems in chemistry and molecular physics. Now in a paperback edition, this comprehensive and technical work covers all the important aspects of modern molecular electronic-structure theory, clearly explaining quantum-mechanical methods and applications to molecular equilibrium structure, atomization energies, and reaction enthalpies. Extensive numerical examples illustrate each method described. An excellent resource for researchers in quantum chemistry and anyone interested in the theory and its applications.

  6. Electronic structure of cubic Hf{sub x}Ta{sub 1-x}C{sub y} carbides from X-ray spectroscopy studies and cluster self-consistent calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Str., UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua; Rehr, J.J. [Department of Physics, University of Washington, Seattle, WA 98195-1560 (United States)

    2008-08-25

    X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were employed in the present work to investigate the electronic structure of almost stoichiometric cubic (NaCl structure) Hf{sub x}Ta{sub 1-x}C{sub y} carbides. The XPS valence-band and core-level spectra, the XES bands reflecting energy distributions of mainly the Ta 5d- and C 2p-like states as well as the XAS Ta L{sub III} edges (unoccupied Ta d-like states) were derived and compared on a common energy scale for cubic HfC{sub 0.95}, Hf{sub 0.5}Ta{sub 0.5}C{sub 0.94} and TaC{sub 0.98} compounds. To investigate the influence of substitution of tantalum atoms for hafnium atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} carbides, cluster self-consistent calculations of total and partial densities of states were carried out with the FEFF8 code for HfC, Hf{sub 0.5}Ta{sub 0.5}C and TaC compounds possessing the NaCl-type structure. In the present work a rather good agreement of the experimental and theoretical results for the electronic structure of the Hf{sub x}Ta{sub 1-x}C{sub y} system under study was obtained. The results indicate that a strong hybridization of the Hf(Ta) 5d- and C 2p-like states is characteristic for the Hf{sub x}Ta{sub 1-x}C{sub y} carbides. It has been established that, substitution of hafnium atoms by tantalum atoms in the Hf{sub x}Ta{sub 1-x}C{sub y} system reveals increasing the half-width of the XES C K{alpha} band. When going from HfC{sub 0.95} to TaC{sub 0.98} through the carbide of intermediate composition, the main maximum of the XPS valence-band spectrum shifts in the direction opposite to the position of the Fermi level. In the above sequence of compounds the asymmetry index of the C K{alpha} bands decreases significantly.

  7. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun

    1998-10-01

    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  8. Electronic structure and correlation effects in actinides

    Energy Technology Data Exchange (ETDEWEB)

    Albers, R.C.

    1998-12-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related.

  9. Convergent close-coupling calculations of electron-helium scattering

    Energy Technology Data Exchange (ETDEWEB)

    Fursa, D.V.; Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre

    1996-11-01

    We present a review of the recent electron-helium calculations and experiments concentrating on the extensive application of the convergent close-coupling (CCC) method. Elastic, excitation, and ionization processes are considered, as well as excitation of the metastable states. The present status of agreement between theory and experiment for elastic and discrete excitations of the ground state is, in our view, quite satisfactory. However, discrepancies for excitation of the metastable states are substantial and invite urgent attention. Application of the CCC method to the calculation of differential ionization cross sections is encouraging, but also shows some fundamental difficulties. (authors). 92 refs., 15 figs.

  10. Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Leite Alves, H.W. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil)], E-mail: hwlalves@ufsj.edu.br; Silva, C.C. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil); Lino, A.T. [Departamento de Fisica, Universidade Federal de Uberlandia, C.P. 593, Uberlandia, MG 38400-902 (Brazil); Borges, P.D. [Departamento de Engenharia de Telecomunicacoes, Uniao Educacional de Minas Gerais, Uberlandia, MG 38411-113 (Brazil); Scolfaro, L.M.R. [Instituto de Fisica, Universidade de Sao Paulo, C.P. 66318, Sao Paulo, SP 05315-970 (Brazil); Silva, E.F. da [Departamento de Fisica, Universidade Federal de Pernambuco, Cidade Universitaria, Recife, PE 50670-901 (Brazil)

    2008-11-30

    We present our theoretical results for the structural, electronic, vibrational and optical properties of MO{sub 2} (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure.

  11. Metallic impurities induced electronic transport in WSe2: First-principle calculations

    Science.gov (United States)

    Li, Hongping; Liu, Shuai; Huang, Songlei; Zhang, Quan; Li, Changsheng; Liu, Xiaojuan; Meng, Jian; Tian, Yi

    2016-08-01

    Using density functional theory calculations, we have systematically explored the effect of V, Nb and Ta impurities on the electronic transport properties of 2H-WSe2. The formation energies elucidate dopants are preferred to substitute W atoms, and the incorporation of Nb into WSe2 is most thermodynamically favorable. The crystal structures almost hold the pristine WSe2 structure-type in spite of with slightly bond relaxation. More importantly, a pronounced electronic transport behavior has realized in all doped systems, which is mainly triggered by metal impurities. Our calculation suggests chemical doping is an effective way to precisely modulate WSe2 performance for target technological applications.

  12. Determination of Inelastic Mean Free Path by Electron Holography Along with Electron Dynamic Calculation

    Institute of Scientific and Technical Information of China (English)

    王岩国; 刘红荣; 杨奇斌; 张泽

    2003-01-01

    Off-axis electron holography in a field emission gun transmission-electron microscope and electron dynamic calculation are used to determine the absorption coefficient and inelastic mean free path (IMFP) of copper.Dependence of the phase shift of the exit electron wave on the specimen thickness is established by electron dynamic simulation. The established relationship makes it possible to determine the specimen thickness with the calculated phase shift by match of the phase shift measured in the reconstructed phase image. Based on the measured amplitudes in reconstructed exit electron wave and reference wave in the vacuum, the examined IMFP of electron with energy of 200kV in Cu is obtained to be 96nm.

  13. An Emphasis of Electron Energy Calculation in Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    GAO Shao-Wen; CAO Jun-Cheng; FENG Song-Lin

    2004-01-01

    We investigate various methods for the calculation of the electron energy in semiconductor quantum wellsand focus on a matrix algorithm method. The results show better fitness of the factor -h/2 / z 1/m* (z) / z than that ofh2/2 1/m*(z) 2/ z2in the first part of the Schrodinger equation. The effect of nonparabolicity in the conduction band isalso discussed.

  14. Calculating merit increases: a structured approach.

    Science.gov (United States)

    Seithel, W W; Emans, J S

    1983-01-01

    Determining the amount of salary increase appropriate for each employee poses a major dilemma for many human resources managers and/or compensation managers (not to mention the employee's supervisor). This task requires complying with the company's compensation philosophy, meeting market competition, and rewarding employees fairly and equitably. Authors William W. Seithel, vice president, personnel of the Midwest Stock Exchange, Inc., and Jeff S. Emans, director, employee compensation of the Kemper Group, describe a method for pinpointing a salary rate increase that is not only structured enough to move people through the salary range in accordance with a reward philosophy, but precise enough to provide a basis for projecting costs and flexible enough to meet the needs of various performance levels. The method entails the use of a structured matrix that spells out the target percentage raises for various levels of performance. By using both the matrix-which is constructed to meet the individual company's needs-and a guide chart provided by the authors, it is possible to calculate a specific percentage increase for each employee. The manager who uses this system will find that the matrix is a mechanism for control as well as a means for projecting costs. PMID:10262948

  15. Graph-based linear scaling electronic structure theory.

    Science.gov (United States)

    Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations. PMID:27334148

  16. Graph-based linear scaling electronic structure theory

    CERN Document Server

    Niklasson, Anders M N; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Djidjev, Hristo

    2016-01-01

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  17. Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations

    OpenAIRE

    Huang, Zhen; Kais, Sabre

    2005-01-01

    In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking pr...

  18. Composite electron propagator methods for calculating ionization energies

    Science.gov (United States)

    Díaz-Tinoco, Manuel; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.

    2016-06-01

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules.

  19. Composite electron propagator methods for calculating ionization energies.

    Science.gov (United States)

    Díaz-Tinoco, Manuel; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2016-06-14

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules. PMID:27305999

  20. The calculation of satellite line structures in highly stripped plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Abdallah, J. Jr.; Kilcrease, D.P. [Los Alamos National Lab., NM (United States); Faenov, A.Ya.; Pikuz, T.A. [Multicharged Ion Spectra Data Center, Moscow (Russian Federation)

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Recently developed high-resolution x-ray spectrographs have made it possible to measure satellite structures from various plasma sources with great detail. These lines are weak optically thin lines caused by the decay of dielectronic states and generally accompany the resonance lines of H-like and He-like ions. The Los Alamos atomic physics and kinetics codes provide a unique capability for calculating the position and intensities of such lines. These programs have been used to interpret such highly resolved spectral measurements from pulsed power devices and laser produced plasmas. Some of these experiments were performed at the LANL Bright Source and Trident laser facilities. The satellite structures are compared with calculations to diagnose temperatures and densities. The effect of non-thermal electron distributions of electrons on calculated spectra was also considered. Collaborations with Russian scientists have added tremendous value to this research die to their vast experience in x-ray spectroscopy.

  1. The calculation of satellite line structures in highly stripped plasmas

    International Nuclear Information System (INIS)

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Recently developed high-resolution x-ray spectrographs have made it possible to measure satellite structures from various plasma sources with great detail. These lines are weak optically thin lines caused by the decay of dielectronic states and generally accompany the resonance lines of H-like and He-like ions. The Los Alamos atomic physics and kinetics codes provide a unique capability for calculating the position and intensities of such lines. These programs have been used to interpret such highly resolved spectral measurements from pulsed power devices and laser produced plasmas. Some of these experiments were performed at the LANL Bright Source and Trident laser facilities. The satellite structures are compared with calculations to diagnose temperatures and densities. The effect of non-thermal electron distributions of electrons on calculated spectra was also considered. Collaborations with Russian scientists have added tremendous value to this research die to their vast experience in x-ray spectroscopy

  2. QWalk: A Quantum Monte Carlo Program for Electronic Structure

    CERN Document Server

    Wagner, Lucas K; Mitas, Lubos

    2007-01-01

    We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of Quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org

  3. Al,Ga掺杂ZnO电子结构和光电特性的第一性原理计算%First-principles calculation of electronic structure and optical properties of Al, Ga doped ZnO

    Institute of Scientific and Technical Information of China (English)

    王天兴; 李苗苗; 宋桂林; 常方高

    2011-01-01

    We present the structural and electronic characterization of n-doped (Aluminium or Gallium) ZnO and the effect of the doping on the calculated optical properties. The fully-relaxed calculations have been made using the density functional theory (DFT) with generalized gradient approximation (GGA). Our results show that the wurtzite ZnAlO and ZnGaO are still direct band gap semiconductors as ZnO. And the ZnAlO has a slightly larger band gap than that of ZnGaO. With doping, the Al or Ga-donor levels appearing in the conduction band hybridize with the Oxygen-2p states and help decrease the resistivity of these doped systems as was found experimentally. The calculated optical properties show a small enhancement in the intensity close to the conduction band as a result of these Al or Ga levels. And the ZnAlO has a higher conductivity than ZnGaO.%采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)的PBE平面波超软赝势方法,计算了本征ZnO,Al掺杂ZnO(ZnAlO)和Ga掺杂ZnO(ZnGaO)的能带结构、态密度、复介电函数和复电导率.其中Al或Ga是以替位杂质的形式进入ZnO晶格.计算结果表明纤锌矿型ZnO,ZnAlO和ZnGaO都是直接带隙半导体材料,掺杂后ZnO的带隙变小,且ZnAlO的带隙略大于ZnGaO.掺杂后ZnO的电子结构发生变化,费米能级由本征态时位于价带顶上移进入导带,ZnO表现为n型掺杂半导体材料,掺杂后在导带底出现大量由掺杂原子贡献的自由载流子—电子,明显提高了电导率和介电函数,改善了ZnO的导电性能,并且ZnAlO的导电性能要略好于ZnGaO.

  4. Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Gustavo E. Scuseria

    2008-02-08

    The methodological development and computational implementation of linear scaling quantum chemistry methods for the accurate calculation of electronic structure and properties of periodic systems (solids, surfaces, and polymers) and their application to chemical problems of DOE relevance.

  5. Electronic structure theory of the superheavy elements

    Science.gov (United States)

    Eliav, Ephraim; Fritzsche, Stephan; Kaldor, Uzi

    2015-12-01

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac-Coulomb-Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental-computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  6. QED Based Calculation of the Fine Structure Constant

    Energy Technology Data Exchange (ETDEWEB)

    Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-10-13

    Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ2. This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.

  7. An efficient basis set representation for calculating electrons in molecules

    CERN Document Server

    Jones, Jeremiah R; Lawler, Keith V; Vecharynski, Eugene; Ibrahim, Khaled Z; Williams, Samuel; Abeln, Brant; Yang, Chao; Haxton, Daniel J; McCurdy, C William; Li, Xiaoye S; Rescigno, Thomas N

    2015-01-01

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and proper...

  8. Radial Moment Calculations of Coupled Electron-Photon Beams

    Energy Technology Data Exchange (ETDEWEB)

    FRANKE,BRIAN C.; LARSEN,EDWARD W.

    2000-07-19

    The authors consider the steady-state transport of normally incident pencil beams of radiation in slabs of material. A method has been developed for determining the exact radial moments of 3-D beams of radiation as a function of depth into the slab, by solving systems of 1-D transport equations. They implement these radial moment equations in the ONEBFP discrete ordinates code and simulate energy-dependent, coupled electron-photon beams using CEPXS-generated cross sections. Modified P{sub N} synthetic acceleration is employed to speed up the iterative convergence of the 1-D charged particle calculations. For high-energy photon beams, a hybrid Monte Carlo/discrete ordinates method is examined. They demonstrate the efficiency of the calculations and make comparisons with 3-D Monte Carlo calculations. Thus, by solving 1-D transport equations, they obtain realistic multidimensional information concerning the broadening of electron-photon beams. This information is relevant to fields such as industrial radiography, medical imaging, radiation oncology, particle accelerators, and lasers.

  9. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  10. Structural phase transition and electronic properties of NdBi

    Energy Technology Data Exchange (ETDEWEB)

    Sahu, Ashvini K., E-mail: asavanisahusahu@gmail.com [Department of Physics, SISTec R, Ratibad, Bhopal-462026 (India); Patiya, Jagdish; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2015-06-24

    The structural and electronic properties of NdBi from an electronic structure calculation have been presented. The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The calculated equilibrium structural parameters are in good agreement with the available experimental results. It is found that this compound shows metallic behavior under ambient condition and undergoes a structural phase transition from the NaCl structure to the CsCl structure at the pressure 20.1 GPa. The electronic structures of NdBi under pressure are investigated. It is found that NdBi have metallization and the hybridizations of atoms in NdBi under pressure become stronger.

  11. Calculation of runaway electrons stopping power in ITER

    International Nuclear Information System (INIS)

    The energy loss rate of runaway electrons (RE) was analysed for ITER plasma facing components materials (Be and W). The stopping power, the energy deposition profiles, and the material erosion are estimated by using the codes MEMOS and ENDEP. The latter has been updated by including the effect of the target's polarizability. Our calculations show that this effect is significant for high RE energies and low Z materials such as Be. We also find that the conversion of the RE's magnetic energy into heat can explain the temperature rise on dump plate in JET. In the case of ITER, the calculated heat deposition due to RE is almost two times the melting threshold energy of Be but well below that of W.

  12. Calculation of electron scattering on excited states of sodium

    International Nuclear Information System (INIS)

    The results of electron-sodium scattering for the 3D → 3P transition at the projectile energy of 5 eV calculated using the Convergent Close Coupling method are presented. These include spin-resolved and spin-averaged alignment, orientation, and coherence parameters, as well as differential cross section and spin asymmetry. This calculation simultaneously produces results for the transitions 3P→3P at 6.52 eV and 3S → 3P at 8.62 eV. The three transitions are used to study the nature of the convergence in the close-coupling expansion. The results were found to be in good agreement with the existent experimental data. 15 refs., 9 figs

  13. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  14. Relativistic collision rate calculations for electron-air interactions

    International Nuclear Information System (INIS)

    The most recent data available on differential cross sections for electron-air interactions are used to calculate the avalanche, momentum transfer, and energy loss rates that enter into the fluid equations. Data for the important elastic, inelastic, and ionizing processes are generally available out to electron energies of 1--10 kev. Prescriptions for extending these cross sections to the relativistic regime are presented. The angular dependence of the cross sections is included where data is available as is the doubly differential cross section for ionizing collisions. The collision rates are computed by taking moments of the Boltzmann collision integrals with the assumption that the electron momentum distribution function is given by the Juettner distribution function which satisfies the relativistic H- theorem and which reduces to the familiar Maxwellian velocity distribution in the nonrelativistic regime. The distribution function is parameterized in terms of the electron density, mean momentum, and thermal energy and the rates are therefore computed on a two-dimensional grid as a function of mean kinetic energy and thermal energy

  15. Structural Dynamics of Electronic Systems

    Science.gov (United States)

    Suhir, E.

    2013-03-01

    The published work on analytical ("mathematical") and computer-aided, primarily finite-element-analysis (FEA) based, predictive modeling of the dynamic response of electronic systems to shocks and vibrations is reviewed. While understanding the physics of and the ability to predict the response of an electronic structure to dynamic loading has been always of significant importance in military, avionic, aeronautic, automotive and maritime electronics, during the last decade this problem has become especially important also in commercial, and, particularly, in portable electronics in connection with accelerated testing of various surface mount technology (SMT) systems on the board level. The emphasis of the review is on the nonlinear shock-excited vibrations of flexible printed circuit boards (PCBs) experiencing shock loading applied to their support contours during drop tests. At the end of the review we provide, as a suitable and useful illustration, the exact solution to a highly nonlinear problem of the dynamic response of a "flexible-and-heavy" PCB to an impact load applied to its support contour during drop testing.

  16. Electronic instrumentation for smart structures

    Science.gov (United States)

    Blanar, George J.

    1995-04-01

    The requirements of electronic instrumentation for smart structures are similar to those of data acquisition systems at our national particle physics laboratories. Modern high energy and heavy ion physics experiments may have tens of thousands of channels of data sources producing data that must be converted to digital form, compacted, stored and interpreted. In parallel, multiple sensors distributed in and around smart structures generate either binary or analog signals that are voltage, charge, or time like in their information content. In all cases, they must be transmitted, converted and preserved into a unified digital format for real-time processing. This paper will review the current status of practical large scale electronic measurement systems with special attention to architectures and physical organization. Brief surveys of the current state of the art will include preamplifiers and amplifiers, comparators and discriminators, voltage or charge analog-to-digital converters, time internal meters or time-to-digital converters, and finally, counting or scalar systems. The paper will conclude by integrating all of these ideas in a concept for an all-digital readout of a smart structure using the latest techniques used in physics research today.

  17. [Electronic structure of helium and hydride complexes

    International Nuclear Information System (INIS)

    Research on the electronic structure of weakly bound helium and hydrogen species is described. The work grew from interest in a remarkable experimental observation at Los Alamos which shows that the helium generated from radioactive decay of liquid tritium remains in solution at concentrations which exceed the known solubility by much more than a factor of 100. The understanding of this supersolubility phenomenon is a challenging problem with significant implications for other condensed phase systems. In the hope of discovering the mechanism of the supersolubility, electronic structure calculations were carried out employing several methods to evaluate the binding energies of complexes of the form He(H+) (H2)/sub n/, with n = 2, 3, 4. For comparison, similar calculations were made for the complexes H2(H+) (H2)/sub n/. Also, the binding of the negative counter-ion species of the form (H-) (H2)/sub n/ was calculated. Although the calculations show that such complexes have sufficient binding energy to account for the enhanced solubility at the low temperature (20 K) of interest, major questions remain to be clarified. These include the mechanism for formation of the complexes, which may well involve excited, Rydberg-like states in solution. Another quite crucial question is how such weak complexes could persist in solution for months without displacement of the He by solvent molecules. Theoretical calculations focus on three topics: (1) Rydberg states; (2) condensed phase interactions; and (3) estimates of ionic conductivity in tritium solutions, as an aid to the interpretation of experiments now underway at Los Alamos

  18. Electronic and optical properties of CuGaS{sub 2}: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu Bin, E-mail: hnsqxb@163.co [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Li Xingfu; Qin Zhen; Long Congguo; Yang Dapeng [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Sun Jinfeng [College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 (China); Yi Lin [Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2011-02-15

    Electronic structure and optical properties of CuGaS{sub 2} are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS{sub 2} is a semiconductor with a direct bandgap of 0.81802 eV. Furthermore, other experiments and theory also show that this material has a direct bandgap. It is noted that there is quite strong hybridization between Ga 3d and S 3s orbitals, which belongs to the (GaS{sub 2}){sup -}. The complex dielectric functions are calculated, which are in good agreement with the available experimental results.

  19. Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

    Science.gov (United States)

    Guzha, Maris V.; Svitenkov, Andrew I.

    2016-08-01

    An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.

  20. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Olsen, Jeppe

    2014-01-01

    Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluati

  1. Electron-phonon superconductivity in non-centrosymmetric LaNiC$_2$: first principles calculations

    OpenAIRE

    A. Subedi; Singh, D. J.

    2009-01-01

    We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC$_2$. These show that the material is a conventional electron-phonon superconductor with intermediate coupling. There are large contributions to the coupling by two low frequency C non-bond-stretching modes, one of which has strong Kohn anomalies. Since LaNiC$_2$ lacks inversion symmetry, the pairing is of dominant s-wave type with some mixture of p-w...

  2. Electron-phonon superconductivity in non-centrosymmetric LaNiC2: first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Subedi, Alaska P [ORNL; Singh, David J [ORNL

    2009-01-01

    We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC2. These show that the material is a conventional electron-phonon superconductor with intermediate coupling. There are large contributions to the coupling by two low frequency C non-bond-stretching modes, one of which has strong Kohn anomalies. Since LaNiC2 lacks inversion symmetry, the pairing is of dominant $s$-wave type with some mixture of $p$-wave character. This will give exponential decay in the specific heat and can at the same time break time-reversal symmetry.

  3. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  4. Lattice Boltzmann Model for Electronic Structure Simulations

    CERN Document Server

    Mendoza, M; Succi, S

    2015-01-01

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  5. Fluid-structure interaction calculations using a linear perturbation method

    International Nuclear Information System (INIS)

    Aim of the work is to present and validate FSI (Fluid-Structure Interaction) calculations by using a linear perturbation method and commercial Computational Fluid Dynamics (CFD) and structural analysis codes. Star-CD is used for CFD calculations and ABAQUS for structural analysis. The external MpCCI code is used for coupling the CFD and structural analysis codes

  6. Revealing Dissociative Electron Attachment Dynamics in Polyatomic Molecules Using Momentum Imaging Experiments and Electron Scattering Calculations

    Science.gov (United States)

    Belkacem, Ali; Slaughter, Daniel

    2015-05-01

    Understanding electron-driven chemical reactions is important for improving a variety of technological applications such as materials processing and the important role they play in the radiation damage in bulk matter. Furthermore, dissociative electron attachment often exhibits site-selective bond cleavage, which holds promise for prediction and precise control of electron-driven chemical reactions. Recent dynamical studies of these reactions have demonstrated that an understanding of anion dissociation dynamics beyond simple one-dimensional models is crucial in interpreting the measured fragment angular distributions. We combine ion fragment momentum imaging experiments with electron attachment entrance amplitude calculations to interrogate the non-Born-Oppenheimer dynamics of dissociative electron attachment in polyatomic molecules. We will report recent experimental developments in molecules of technological interest including methanol, methane and uracil. Work supported by Chemical Sciences, Geosciences and Biosciences division of BES/DOE.

  7. Dramatic changes in electronic structure revealed by fractionally charged nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, Aron J. [Department of Chemistry, Lensfield Rd., University of Cambridge, Cambridge CB2 1EW (United Kingdom); Mori-Sánchez, Paula, E-mail: paula.mori@uam.es [Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid (Spain)

    2014-01-28

    Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. These are revealed in one and two electron molecular systems by full configuration interaction (FCI) calculations when the realm of the nuclear charge is extended to be fractional. FCI electron densities in these systems show dramatic changes in real space and illustrate the transfer, hopping, and removal of electrons. This is due to the particle nature of electrons seen in stretched systems and is a manifestation of an energy derivative discontinuity at constant number of electrons. Dramatic errors of density functional theory densities are seen in real space as this physics is missing from currently used approximations. The movements of electrons in these simple systems encapsulate those in real physical processes, from chemical reactions to electron transport and pose a great challenge for the development of new electronic structure methods.

  8. Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562

    Science.gov (United States)

    Glukhova, O. E.; Prytkova, T. R.; Shunaev, V. V.

    2016-03-01

    Quantitative theoretical studies of long-range electron transfer are still quite rare and require further development of computational methods for the analysis of such reactions. We considered the electron transfer reaction in rutenium-modified derivatives of cytochrome b562 with advanced modeling techniques. We conducted a series of ab initio calculations of the donor/acceptor interaction in protein fragments and compared the calculated electron velocity with available experimental data. Our approach takes into account the co-factor of the electronic structure and the impact of the solution on a donor-acceptor interaction. This allows us to predict the absolute values of the electron transfer rate unlike other computational methods which provide only qualitative results. Our estimates with good accuracy repeat the experimental values of electron transfer rate. It was found that the electron transfer in certain derivatives of cytochrome b562 is mainly caused by "shortcut" conformations in which the donor/acceptor interactions are mediated by the interaction of Ru-unbound ligands with groups of the protein surface. We argue that a quantitative theoretical analysis is essential for detailed understanding of electron transfer in proteins and mechanisms of biological redox reactions.

  9. Electronic structure and equilibrium properties of hcp titanium and zirconium

    Indian Academy of Sciences (India)

    B P Panda

    2012-08-01

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and compared with the existing results in the literature.

  10. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...

  11. Electronic structures of lithium metasilicate and lithium disilicate

    International Nuclear Information System (INIS)

    The electronic structures of lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) are calculated using a first-principles orthogonalized linear combination of atomic-orbitals method. Results are compared with experimental x-ray-photoemission spectra and earlier calculations on sodium metasilicate and sodium disilicates

  12. Analysis of boron carbides' electronic structure

    Science.gov (United States)

    Howard, Iris A.; Beckel, Charles L.

    1986-01-01

    The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

  13. Calculation of Electron Beam Potential Energy from RF Photocathode Gun

    CERN Document Server

    Liu Wan Ming; Power, John G; Wang, Haitao

    2005-01-01

    In this paper, we consider the contribution of potential energy to beam dynamics as simulated by PARMELA at low energies (10 - 30MeV). We have developed a routine to calculate the potential energy of the relativistic electron beam using the static coulomb potential in the rest frame (first order approximation as in PARMELA). We found that the potential energy contribution to the beam dynamics could be very significant, particularly with high charge beams generated by an RF photocathode gun. Our results show that when the potential energy is counted correctly and added to the kinetic energy from PARMELA, the total energy is conserved. Simulation results of potential and kinetic energies for short beams (~1 mm) at various charges (1 - 100 nC) generated by a high current RF photocathode gun are presented.

  14. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  15. Electronic structure and magnetism of ThFeAsN

    Science.gov (United States)

    Wang, Guangtao; Shi, Xianbiao

    2016-03-01

    The electronic structure and magnetic properties of ThFeAsN, a newly discovered superconductor, are investigated by means of first-principles calculations. ThFeAsN shares electronic structure and magnetic properties similar to those of LaOFeAs. Its calculated ground state is the stripe antiferromagnetic state. The hole-like Fermi surfaces (FSs) along the Γ\\text-Z line largely overlap with the electron-like FS along the M\\text-A line with the vector q= (π, π, 0) . Such significant FS nesting induces a peak of the bare susceptibility χ0(q ) at the M-point.

  16. Surface electronic structure of perovskite oxides

    Energy Technology Data Exchange (ETDEWEB)

    Raisch, Christoph; Chasse, Thomas [Universitaet Tuebingen (Germany). Institut Fuer Physikalische Chemie; Werner, Robert; Kleiner, Reinhold; Koelle, Dieter [Universitaet Tuebingen (Germany). Experimentalphysik II

    2009-07-01

    We report on x-ray absorption (XAS) and photoemission spectroscopy (PES) on La{sub 0.7}Ce{sub 0.3}MnO{sub 3} (LCeMO) and La{sub 0.7}Ca{sub 0.3}MnO{sub 3} (LCMO) films with varying oxygen content grown by PLD on SrTiO{sub 3} substrates. Our previous work focused on bulk properties, but also showed how important the near-surface region is for the complete understanding of the electronic structure of the films. The samples have thus been further examined by PES and photoelectron diffraction (PED). To investigate effects of varying oxygen contents, the samples were heated in vacuum or in oxygen to adjust the amount of manganese valences, which were determined by PES. The experiments are supported by multiple scattering cluster calculations and atomic multiplet calculations. The simulations reveal the termination of the films, which is important considering all kinds of charge/spin injection experiments. Finally, the electronic structure of the surface also explains the behaviour of the XMCD signal, showing antiferromagnetic ordering at the surface and ferromagnetic coupling in bulk.

  17. Electronic band structure of beryllium oxide

    CERN Document Server

    Sashin, V A; Kheifets, A S; Ford, M J

    2003-01-01

    The energy-momentum resolved valence band structure of beryllium oxide has been measured by electron momentum spectroscopy (EMS). Band dispersions, bandwidths and intervalence bandgap, electron momentum density (EMD) and density of occupied states have been extracted from the EMS data. The experimental results are compared with band structure calculations performed within the full potential linear muffin-tin orbital approximation. Our experimental bandwidths of 2.1 +- 0.2 and 4.8 +- 0.3 eV for the oxygen s and p bands, respectively, are in accord with theoretical predictions, as is the s-band EMD after background subtraction. Contrary to the calculations, however, the measured p-band EMD shows large intensity at the GAMMA point. The measured full valence bandwidth of 19.4 +- 0.3 eV is at least 1.4 eV larger than the theory. The experiment also finds a significantly higher value for the p-to-s-band EMD ratio in a broad momentum range compared to the theory.

  18. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

    Energy Technology Data Exchange (ETDEWEB)

    Franca, Fernando

    1995-12-31

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

  19. First principles calculations of the ground state properties and structural phase transformation in YN

    CERN Document Server

    Mancera, L; Takeuchi, N

    2003-01-01

    We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.

  20. Structural phase transition study of FePt alloys using ab initio calculation

    International Nuclear Information System (INIS)

    The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. Comparing the density of states of the cubic and tetragonal structures, it is expected that the lattice transformation is caused by the band Jahn-Teller effect.

  1. Halogen versus halide electronic structure

    Institute of Scientific and Technical Information of China (English)

    Willem-Jan; van; Zeist; F.Matthias; Bickelhaupt

    2010-01-01

    Halide anions X-are known to show a decreasing proton affinity(PA),as X descends in the periodic table along series F,Cl,Br and I.But it is also well-known that,along this series,the halogen atom X becomes less electronegative(or more electropositive).This corresponds to an increasing energy of the valence np atomic orbital(AO) which,somewhat contradictorily,suggests that the electron donor capability and thus the PA of the halides should increase along the series F,Cl,Br,I.To reconcile these contradictory observations,we have carried out a detailed theoretical analysis of the electronic structure and bonding capability of the halide anions X-as well as the halogen radicals X-,using the molecular orbital(MO) models contained in Kohn-Sham density functional theory(DFT,at SAOP/TZ2P as well as OLYP/TZ2P levels) and ab initio theory(at the HF/TZ2P level).We also resolve an apparent intrinsic contradiction in Hartree-Fock theory between orbital-energy and PA trends.The results of our analyses are of direct relevance for understanding elementary organic reactions such as nucleophilic substitution(SN2) and base-induced elimination(E2) reactions.

  2. Calculation of moments of structure functions

    International Nuclear Information System (INIS)

    The progress on the lattice computation of low moments of both the unpolarised and polarised nucleon structure functions is reviewed with particular emphasis on continuum and chiral extrapolations and comparison between quenched and unquenched fermions. (orig.)

  3. Calculation of bipolar injection and recombination in MNOS structure

    Energy Technology Data Exchange (ETDEWEB)

    Gadiyak, G.V.; Obrekht, M.S.; Sinitsa, S.P.

    1986-07-01

    The authors calculate the process of polarization of MNOS structure under conditions of bipolar injection and recombination and calculate the basic features of the behavior of the current and the trapped charge in the process of polarization. The authors also propose that the electrons and holes tunnel directly into the conduction band of the nitride so that the tunneling is determined by the quasiclassical probability of sub-barrier transmission. Comparison with experimental data shows that the calculation describes only the exponential dependence of the time up to breakdown on the applied electric field. Quantitative agreement requires substantial lowering of the magnitude of the hole current flowing through the triangular barrier. On the basis of the model of the Si/sub 3/N/sub 4/-Al contact studied, this cannot be achieved because of the magnitude of the Si/sub 3/N/sub 4/-Al is probably more complicated, possibly because of the formation of intermediate AlN and Al/sub 2/O/sub 3/ phases.

  4. Electronic structure investigation of novel superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Buling, Anna

    2014-05-15

    The discovery of superconductivity in iron-based pnictides in 2008 gave rise to a high advance in the research of high-temperature superconductors. But up to now there is no generally admitted theory of the non-BCS mechanism of these superconductors. The electron and hole doped Ba122 (BaFe{sub 2}As{sub 2}) compounds investigated in this thesis are supposed to be suitable model systems for studying the electronic behavior in order to shed light on the superconducting mechanisms. The 3d-transition metal doped Ba122 compounds are investigated using the X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and X-ray magnetic circular dichroism (XMCD), while the completely hole doped K122 is observed using XPS. The experimental measurements are complemented by theoretical calculations. A further new class of superconductors is represented by the electride 12CaO*7Al{sub 2}O{sub 3}: Here superconductivity can be realized by electrons accommodated in the crystallographic sub-nanometer-sized cavities, while the mother compound is a wide band gap insulator. Electronic structure investigations, represented by XPS, XAS and resonant X-ray photoelectron spectroscopy (ResPES), carried out in this work, should help to illuminate this unconventional superconductivity and resolve a debate of competing models for explaining the existence of superconductivity in this compound.

  5. Electronic structure theory of weakly interacting bilayers

    Science.gov (United States)

    Fang, Shiang; Kaxiras, Efthimios

    2016-06-01

    We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier pz orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, Van Hove singularities in the density of states, and moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

  6. Electronic Structure of the Actinide Metals

    DEFF Research Database (Denmark)

    Johansson, B.; Skriver, Hans Lomholt

    1982-01-01

    itinerant to localized 5f electron behaviour calculated to take place between plutonium and americium. From experimental data it is shown that the screening of deep core-holes is due to 5f electrons for the lighter actinide elements and 6d electrons for the heavier elements. A simplified model for the full...

  7. Close-coupling R-matrix calculations for electron-ion recombination cross sections

    International Nuclear Information System (INIS)

    Close-coupling (CC) calculations of electron-ion recombination cross sections using the R-matrix method are presented and benchmarked with available experimental measurements. The electron-ion recombination process, including resonant and non-resonant recombination may be unified as a natural extension of the coupled-channel approximation, as traditionally employed for photoionization and electron-ion scattering. Recombination cross sections can be calculated to the same accuracy by employing similar eigenfunction expansions for the target ion. Detailed results are obtained for electron recombination with C V, C VI, O VIII and Fe XXV. Several sets of theoretical calculations are reported and discussed: non-relativistic CC in LS coupling, relativistic CC in the Breit-Pauli approximation, with radiative attenuation and fine structure, and the relativistic distorted-wave approximation. The theoretical results are in very good agreement with highly accurate experimental measurements at the Heidelberg test storage ring for C V, C VI and O VIII, and the electron-ion beam trap at Livermore for Fe XXV. We discuss the overall effect of radiation damping of all resonances on effective cross sections and rates, important for H- and He-like ions. In addition to agreement with experimental data, the validity of the CC calculations is demonstrated by the continuity between the calculated photorecombination, dielectronic recombination and electron impact excitation cross sections. Certain issues related to the works of Badnell et al (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L239) and Robicheaux (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L109) are also addressed. (author)

  8. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    Science.gov (United States)

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  9. Structure function calculations for Ostwald Ripening processes

    Science.gov (United States)

    Hassan, Razi A.

    1990-01-01

    A program for computing the structure function for configurations involved in Ostwald Ripening was written. The basic algorithms are derived from a mathematical analysis of a two-dimensional model system developed by Bortz, et. al. (1974). While it is expected that the values form the computer simulations will reflect Ostwald Ripening, at this point the program is still being tested. Some preliminary runs seem to justify the expectations.

  10. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Energy Technology Data Exchange (ETDEWEB)

    Khvostenko, O.G., E-mail: khv@mail.ru

    2014-08-15

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

  11. Electronic structure of palladium and its relation to uv spectroscopy

    DEFF Research Database (Denmark)

    Christensen, N.E.

    1976-01-01

    The electronic-energy-band structure of palladium has been calculated by means of the relativistic augmented-plane-wave method covering energies up to 30 eV above the Fermi level. The optical interband transitions producing structure in the dielectric function up to photon energies of 25 eV have...

  12. Electronic structure of the silicon vacancy color center in diamond

    OpenAIRE

    Hepp, Christian

    2014-01-01

    This thesis investigates the electronic structure of the silicon vacancy (SiV) color center in diamond. We show detailed spectroscopic investigations and demonstrate first steps towards using the defect as quantum bit (qubit). Starting from the molecular structure of the defect, we first derive a detailed theoretical model using the concept of group theory. With this approach, we calculate the irreducible representation of the electronic states, and determine the interaction terms which lift ...

  13. Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M., E-mail: ferhi.mounir@gmail.com; Ferid, M.

    2015-08-18

    Highlights: • Single crystals of YbPO{sub 4} were synthesized and characterized. • Electronic structure and optical properties were investigated by DFT method. • The DFT method is based on a combination of the GGA and the LDA + U approaches. • The calculated values were compared to the phosphate experimental data. - Abstract: YbPO{sub 4} crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO{sub 4} such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P–O) interactions, and the conduction bands mostly originate from Yb-5d states.

  14. Electronic Transport in Monolayer Graphene with Extreme Physical Deformation: ab Initio Density Functional Calculation

    CERN Document Server

    Gao, Haiyuan; Li, Meijiao; Guo, Zhendong; Chen, Hongshen; Jin, Zhonghe; Yu, Bin

    2011-01-01

    Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature radius and bending angle are discussed how they modify the transport properties of the deformed graphene sheet comparing to the corresponding flat ones. The local density of state reveals that energy state modification caused by the physical bending is highly localized. It is observed that the transport properties of bent graphene with a wide range of geometrical configurations are insensitive to the structural deformation in the low-energy transmission spectra, even in the extreme case of bending. The results support that graphene, with its superb electromechanical robustness, could serve as a viable material platform in a spectrum of applications such as photovoltaics, flexible electronics, OLED, and 3D electronic chips.

  15. Electronic Structure, Magnetism and Superconductivity of Layered Iron Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Singh, David J [ORNL; Du, Mao-Hua [ORNL; Zhang, Lijun [ORNL; Subedi, Alaska P [ORNL; An, Jiming [ORNL

    2009-01-01

    The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe (Se, Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.

  16. Electronic structure, magnetism and superconductivity of layered iron compounds

    Energy Technology Data Exchange (ETDEWEB)

    Singh, D.J., E-mail: singhdj@ornl.go [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6114 (United States); Du, M.-H.; Zhang, L. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6114 (United States); Subedi, A. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6114 (United States); Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); An, J. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6114 (United States); Wuhan University of Technology, Wuhan (China)

    2009-10-15

    The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe (Se, Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.

  17. Electronic structure, magnetism and superconductivity of layered iron compounds

    International Nuclear Information System (INIS)

    The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe (Se, Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.

  18. Calculation of nuclear excitation in an electron transition

    Energy Technology Data Exchange (ETDEWEB)

    Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

    1989-11-06

    We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

  19. Considerations of beta and electron transport in internal dose calculations

    International Nuclear Information System (INIS)

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A ampersand M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each case, preliminary results are very encouraging and plans for further research are detailed within this document

  20. Considerations of beta and electron transport in internal dose calculations

    International Nuclear Information System (INIS)

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A ampersand M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each use, preliminary results are very encouraging and plans for further research are detailed within this document. 22 refs., 13 figs., 1 tab

  1. Considerations of beta and electron transport in internal dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.; Poston, J.W. Sr.

    1990-12-01

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each case, preliminary results are very encouraging and plans for further research are detailed within this document.

  2. First-principles calculations of electronic and magnetic properties of CeN: The LDA + U method

    Science.gov (United States)

    Hao, Ai-Min; Bai, Jing

    2013-10-01

    Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density functional theory (DFT) with the LDA + U method. Our results show that CeN is a half-metal. The majority-spin electron band structure has metallic intersections, whereas the minority-spin electron band structure has a semiconducting gap straddling the Fermi level. A small indirect energy gap occurs between X and W. The calculated magnetic moment is 0.99 μB per unit cell.

  3. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Ian M. [University of Wisconsin-Madison; Johnson, Duane D. [Ames Lab., Iowa

    2014-06-21

    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  4. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  5. PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors.

    Science.gov (United States)

    Spek, Anthony L

    2015-01-01

    The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases where channels in the structure are filled with continuous electron density. This paper documents the SQUEEZE method as an alternative means of addressing the solvent disorder issue. It conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL [Sheldrick (2015). Acta Cryst. C71. In the press] and other refinement programs that accept externally provided fixed contributions to the calculated structure factors. The PLATON SQUEEZE tool calculates the solvent contribution to the structure factors by back-Fourier transformation of the electron density found in the solvent-accessible region of a phase-optimized difference electron-density map. The actual least-squares structure refinement is delegated to, for example, SHELXL. The current versions of PLATON SQUEEZE and SHELXL now address several of the unnecessary complications with the earlier implementation of the SQUEEZE procedure that were a necessity because least-squares refinement with the now superseded SHELXL97 program did not allow for the input of fixed externally provided contributions to the structure-factor calculation. It is no longer necessary to subtract the solvent contribution temporarily from the observed intensities to be able to use SHELXL for the least-squares refinement, since that program now accepts the solvent contribution from an external file (.fab file) if the ABIN instruction is used. In addition, many twinned structures containing disordered solvents are now also

  6. Electronic structures and physical properties of pure aluminum metal

    Institute of Scientific and Technical Information of China (English)

    谢佑卿; 刘心笔

    1999-01-01

    By one-atom theory, the electronic structure of pure Al metal with f.c.c, structure has been determined to be [Ne](3sc)1.8790(3pc)0.4982(3sf+3pf)0.6228. According to this electronic structure, the potential curve, lattice constant, cohesive energy, elastisity, and the temperature dependence of the linear thermal expansion coefficients have been calculated. The electronic structures and characteristic properties of Al metals with b. c. c., h.c.p. structures and liquid have been studied. It is argued that the pure Al metal with f. c.c. structure can exist naturally, but with b. c. c.and h. c.p. structures cannot.##属性不符

  7. Ab initio calculation of the electronic absorption spectrum of liquid water

    International Nuclear Information System (INIS)

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase

  8. Calculations of optical rotation: Influence of molecular structure

    Directory of Open Access Journals (Sweden)

    Yu Jia

    2012-01-01

    Full Text Available Ab initio Hartree-Fock (HF method and Density Functional Theory (DFT were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave acceptable predictions. The nitrogen atom affects the calculation results dramatically, and it is necessary in the molecular structure in order to get an accurate computation result. Namely, when the nitrogen atom was substituted by oxygen atom in the ring, the calculation result deteriorated.

  9. On the electronic structure of high temperature superconductors

    International Nuclear Information System (INIS)

    The value of screened coulomb repulsion of copper 3d-electrons and oxygen 2p-electrons is calculated. With respect to the crystal field and correlation effects the spectrum of electron states in nonalloyed samples is found. It is shown that the correlation effects greatly increase the splitting of 2p-orbitals of oxygen. Evidently, the presence of the second oxygen peak in photoionization spectra located 4-5 eV deeper than the main one, is connected with this. The structure of the electron state of the alloyed sample greatly depends on the presence of this splitting. 15 refs.; 1 fig

  10. Accounting for both electron--lattice and electron--electron coupling in conjugated polymers: minimum total energy calculations on the Hubbard--Peierls hamiltonian

    OpenAIRE

    Rossi, Giuseppe

    1993-01-01

    Minimum total energy calculations, which account for both electron--lattice and electron--electron interactions in conjugated polymers are performed for chains with up to eight carbon atoms. These calculations are motivated in part by recent experimental results on the spectroscopy of polyenes and conjugated polymers and shed light on the longstanding question of the relative importance of electron--lattice vs. electron--electron interactions in determining the properties of these systems.

  11. Method for calculating ionic and electronic defect concentrations in y-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Poulsen, F.W. [Risoe National Lab., Materials Research Dept., Roskilde (Denmark)

    1997-10-01

    A numerical (trial and error) method for calculation of concentration of ions, vacancies and ionic and electronic defects in solids (Brouwer-type diagrams) is presented. No approximations or truncations of the set of equations describing the chemistry for the various defect regions are used. Doped zirconia and doped thoria with simultaneous presence of protonic and electronic defects are taken as examples: 7 concentrations as function of oxygen partial pressure and/or water vapour partial pressure are determined. Realistic values for the equilibrium constants for equilibration with oxygen gas and water vapour, as well as for the internal equilibrium between holes and electrons were taken from the literature. The present mathematical method is versatile - it has also been employed by the author to treat more complex systems, such as perovskite structure oxides with over- and under-stoichiometry in oxygen, cation vacancies and simultaneous presence of protons. (au) 6 refs.

  12. Transmission zero in a quantum dot with strong electron-electron interaction: Perturbative conductance calculations

    Science.gov (United States)

    Kim, Sejoong; Lee, Hyun-Woo

    2006-05-01

    A pioneering experiment [E. Schuster, E. Buks, M. Heiblum, D. Mahalu, V. Umansky, and Hadas Shtrikman, Nature 385, 417 (1997)] reported the measurement of the transmission phase of an electron traversing a quantum dot and found the intriguing feature of a sudden phase drop in the conductance valleys. Based on the Friedel sum rule for a spinless effective one-dimensional system, it has been previously argued [H.-W. Lee, Phys. Rev. Lett. 82, 2358 (1999)] that the sudden phase drop should be accompanied by the vanishing of the transmission amplitude, or transmission zero. Here we address roles of strong electron-electron interactions on the electron transport through a two-level quantum dot where one level couples with the leads much more strongly than the other level does [P. G. Silvestrov and Y. Imry, Phys. Rev. Lett. 85, 2565 (2000)]. We perform a perturbative conductance calculation with an explicit account of large charging energy and verify that the resulting conductance exhibits transmission zero, in agreement with the analysis based on the Friedel sum rule.

  13. First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium Clusters

    CERN Document Server

    Priya, Pradip Kumar; Shukla, Alok

    2016-01-01

    We present correlated electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na$_{n}$, n=2-6), as well as closed-shell cation clusters (Na$_{n}$$^{+}$, n=3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. Excellent quantitative agreement is observed between our results, and experiments, where available.

  14. Precision calculations of atoms with few valence electrons

    CERN Document Server

    Kozlov, M G

    2003-01-01

    We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for $H_{\\rm eff}$. In this way it is possible to account efficiently for the valence-valence and core-valence correlations. We tested this method on a toy model of a four-electron atom with the core $1s^2$. The spectrum obtained with $H_{\\rm eff}$ for two valence electrons is in a perfect agreement with the full configuration interaction for all four electrons.

  15. First-principles calculations on electronic structures of B-doped SrTiO3%B掺杂SrTiO 3电子结构的第一性原理计算

    Institute of Scientific and Technical Information of China (English)

    刘晨吉; 贾云龙; 刘红; 吴一; 刘磊; 郑树凯

    2016-01-01

    利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势法,对未掺杂、B替位Sr、B替位Ti、B替位O和B间隙掺杂SrTiO 3的晶格参数、Mulliken电荷布居、能带结构、态密度和光吸收系数进行计算。结果表明:B替位Sr和B替位Ti掺杂对SrTiO3电子结构和光学性质的影响不显著;B替位O掺杂则在SrTiO3的禁带中引入3条杂质能级,杂质能级上的电子可以吸收能量较小的光子跃迁至导带,光吸收强度从可见光长波段550 nm开始逐渐增加,光谱吸收边红移;B以间隙原子的形式掺杂时,SrTiO 3的禁带宽度大幅增大,电子跃迁能增加,光谱吸收边蓝移。%The lattice parameters, Mulliken charge populations, energy band structures, density of states and absorption coefficients of pure SrTiO3, B substitutes for Sr or Ti, and interstitial B doped SrTiO3 were studied by the first-principles plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The results show that the impacts on the electronic structures and optical properties of SrTiO3 are not significant when the B atom substitutes for the Sr or Ti atom. When B substitutes for O atom, three impurity levels are introduced into the band gap of SrTiO3, the electrons on the impurity levels can transit to the conduction band by absorbing photon of less energy, the intensity of light absorption begins to increase gradually from visible light wavelength of 550 nm and the spectral absorption edge has a red shift. When B is in the form of interstitial, the width of forbidden band of SrTiO3 enlarges significantly and the transition energy of the electrons increases, which results in the blue shift of the spectral absorption edge.

  16. Structure and Heats of Formation of Iodine Fluorides and the Respective Closed-Shell Ions from CCSD(T) Electronic Structure Calculations and Reliable Prediction of the Steric Activity of the Free-Valence Electron Pair in ClF₆⁻, BrF₆⁻, and IF₆⁻

    Energy Technology Data Exchange (ETDEWEB)

    Dixon, David A.; Grant, Daniel J.; Christe, Karl O.; Peterson, Kirk A.

    2008-06-16

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for IF, IF₂-, IF₂+, IF₃, IF₄-, IF₄+,IF₅, IF₆-, IF₆+, IF₇, IF₈-, BrF₆-, and ClF₆- from coupled cluster theory [CCSD(T)] calculations with effective-core potential correlation-consistent basis sets for I. In order to achieve near chemical accuracy (±1 kcal/mol), three corrections were added to the complete basis set binding energies based on frozen-core coupled-cluster theory energies: a correction for core-valence effects, a correction for scalar relativistic effects, and a correction for firstorder atomic spin-orbit effects. Vibrational zero-point energies were computed at the coupled-cluster level of theory except for IF₆-, IF₇, and IF₈-. The calculated heats of formation for the neutral and ionic IFn fluorides were used to predict fluoride affinities. It is shown that high-level calculations are required to predict correctly the steric activity of the free-valence electron pair on the central atoms in IF₆- (C₃v), BrF₆- (Oh), and ClF₆- (Oh). The vibrational spectrum of IF₈- was reanalyzed, and complete mode descriptions for square-antiprismatic XF₈ species of D₄d symmetry are given.

  17. Tuning the electronic band structure of PCBM by electron irradiation

    Directory of Open Access Journals (Sweden)

    Yoo Seung

    2011-01-01

    Full Text Available Abstract Tuning the electronic band structures such as band-edge position and bandgap of organic semiconductors is crucial to maximize the performance of organic photovoltaic devices. We present a simple yet effective electron irradiation approach to tune the band structure of [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM that is the most widely used organic acceptor material. We have found that the lowest unoccupied molecular orbital (LUMO level of PCBM up-shifts toward the vacuum energy level, while the highest occupied molecular orbital (HOMO level down-shifts when PCBM is electron-irradiated. The shift of the HOMO and the LUMO levels increases as the irradiated electron fluence increases. Accordingly, the band-edge position and the bandgap of PCBM can be controlled by adjusting the electron fluence. Characterization of electron-irradiated PCBM reveals that the variation of the band structure is attributed to the molecular structural change of PCBM by electron irradiation.

  18. Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

    KAUST Repository

    Yang, Hua

    2012-01-01

    Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

  19. Stacking dependent electronic structures of transition metal dichalcogenides heterobilayer

    Science.gov (United States)

    Lee, Yea-Lee; Park, Cheol-Hwan; Ihm, Jisoon

    The systematic study of the electronic structures and optical properties of the transition metal dichalcogenides (TMD) heterobilayers can significantly improve the designing of new electronic and optoelectronic devices. Here, we theoretically study the electronic structures and optical properties of TMD heterobilayers using the first-principles methods. The band structures of TMD heterobilayer are shown to be determined by the band alignments of the each layer, the weak interlayer interactions, and angle dependent stacking patterns. The photoluminescence spectra are investigated using the calculated band structures, and the optical absorption spectra are examined by the GW approximations including the electron-hole interaction through the solution of the Bethe-Salpeter equation. It is expected that the weak interlayer interaction gives rise to the substantial interlayer optical transition which will be corresponding to the interlayer exciton.

  20. Strain-induced changes to the electronic structure of germanium

    KAUST Repository

    Tahini, H. A.

    2012-04-17

    Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications. © 2012 IOP Publishing Ltd.

  1. Calculation of the surface energy of bcc-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (1 1 0) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET.

  2. Characteristics of electronic structure of protonizing fluorine acetamide

    Directory of Open Access Journals (Sweden)

    R. Omarova

    2012-12-01

    Full Text Available The guantum-chemical calculations for definition of electronic parameters of non-prononized fluorine acetamide and its protonized forms have been made in the work in order to reveal the existence the protonizing in defendence on the  electronic structure of fluorine acetamide depending on the effect of  halogen hydrogen acids different  in nature and structure. The guantum-chemical calculations were carried out with semi empirical guantum-chemical method PM3.  It was established the influence regularity of nonorganic acid structure, the joining of the second fluorine acetamide  molecule, the character of forming connection between the molecules of amide on the changing of electronic characteristics of fluorine acetamide molecule.  

  3. Calculations of energies and absolute intensities of Auger electrons and X-rays arising from electron capture decay

    Institute of Scientific and Technical Information of China (English)

    ZHOU Chun-Mei; WU Zhen-Dong; HUANG Xiao-Long

    2005-01-01

    Calculations of energies and absolute intensities of Auger electron and X-ray arising from electron capture are introduced briefly. The calculation codes and main process are also presented. The application is also given by taking 55Fe ε decay as an example.

  4. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  5. Atomic and electronic structure of exfoliated black phosphorus

    International Nuclear Information System (INIS)

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO3 or H3PO3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time

  6. High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Gruet, S., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr; Pirali, O. [AILES Beamline, Synchrotron SOLEIL, Saint-Aubin, 91192 Gif-sur-Yvette (France); Institut des Sciences Moléculaires d’Orsay, UMR 8214 CNRS – Université Paris Sud, 91405 Orsay Cedex (France); Goubet, M., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS – Université Lille 1, 59655 Villeneuve d’Ascq Cedex (France)

    2014-06-21

    Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted

  7. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331 (United States); Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil; Naik, Rajesh R. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2015-05-04

    In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

  8. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

    International Nuclear Information System (INIS)

    In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices

  9. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

    Science.gov (United States)

    Akdim, Brahim; Pachter, Ruth; Naik, Rajesh R.

    2015-05-01

    In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

  10. Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

    Energy Technology Data Exchange (ETDEWEB)

    Brandt, Sven; Pernpointner, Markus, E-mail: Markus.Pernpointner@pci.uni-heidelberg.de

    2015-07-09

    Highlights: • We perform four-component correlated excitation spectra calculations of the alkaline earth metals. • We stress the relevance of a relativistic treatment in case of heavy systems. • The excellent performance of two-component variants is shown. • The wide applicability of propagators for accurate electronic structure calculations is demonstrated. - Abstract: In this work we use the recently implemented four-component polarization propagator for accurate single excitation calculations of alkaline earth metals and compare our results to experimental data. Various approximations to the Dirac–Coulomb Hamiltonian are additionally tested. In Ca spin–orbit coupling already leads to noticeable zero field splitting, which gradually increases for the heavier homologs finally invalidating the singlet and triplet state characterizations. For all systems we observe a very good agreement with experimental transition energies in the considered energy range. For Sr, Ba and Ra non-relativistic approaches already exhibit unacceptable deviations in the reproduction of transition energies and spectral structure. The obtained excited final states are analyzed in terms of atomic donor and acceptor orbital contributions. Our results stress the necessity to use relativistic implementations of the polarization propagator for an accurate description of both electron correlation and relativistic effects contributing to excitation spectra of heavy systems.

  11. CLOPW: a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It a

  12. Variational calculation of electron elastic scattering by atomic helium

    Science.gov (United States)

    Chernek, P. J.

    1982-12-01

    The elastic-scattering of electrons from atomic helium in the ground state is investigated. It is shown that for low energy incident electrons the scattering problem reduced to solving an ordinary integro-differential equation for the scattering wave-function. A method is discussed to obtain approximate solutions to the integro-differential equation by variational principles. The extremum condition of the variational method is formulated into a general N x N matrix equation which reduces to a 2 x 2 eigen-value matrix problem for the phase-shift of the scattering electron. An algorithm is presented to obtain the collisional cross-section for elastic scattering as a function of incident electron energy.

  13. Atomic calculations and search for variation of the fine-structure constant in quasar absorption spectra

    Science.gov (United States)

    Dzuba, V. A.; Flambaum, V. V.

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  14. Atomic calculations and search for variation of the fine structure constant in quasar absorption spectra

    CERN Document Server

    Dzuba, V A

    2008-01-01

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  15. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    Science.gov (United States)

    Kahn, L. R.

    1981-01-01

    A decomposition of the molecular energy is presented that is motivated by the atom superposition and electron delocalization physical model of chemical binding. The energy appears in physically transparent form consisting of a classical electrostatic interaction, a zero order two electron exchange interaction, a relaxation energy, and the atomic energies. Detailed formulae are derived in zero and first order of approximation. The formulation extends beyond first order to any chosen level of approximation leading, in principle, to the exact energy. The structure of this energy decomposition lends itself to the fullest utilization of the solutions to the atomic sub problems to simplify the calculation of the molecular energy. If nonlinear relaxation effects remain minor, the molecular energy calculation requires at most the calculation of two center, two electron integrals. This scheme thus affords the prospects of substantially reducing the computational effort required for the calculation of molecular energies.

  16. Structure and lattice dynamics of PrFe3(BO3)4: Ab initio calculation

    Science.gov (United States)

    Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.

    2016-06-01

    The crystal structure and phonon spectrum of PrFe3(BO3)4 are ab initio calculated in the context of the density functional theory. The ion coordinates in the unit cell of a crystal and the lattice parameters are evaluated from the calculations. The types and frequencies of the fundamental vibrations, as well as the line intensities of the IR spectrum, are determined. The elastic constants of the crystal are calculated. A "seed" frequency of the vibration strongly interacting with the electron excitation on the praseodymium ion is obtained for low-frequency A 2 mode. The calculated results are in agreement with the known experimental data.

  17. The equivalent potential of water molecules for electronic structure of lysine

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In order to get more reliable electronic structures of proteins in aqueous solution, it is necessary to construct a potential of water molecules for protein’s electronic structure calculation. The lysine is a hydrophilic amino acid. It is positively charged (Lys+) in neutral water solution. The first-principles, all-electron, ab initio calcula-tions, based on the density functional theory, have been performed to construct such an equivalent potential of water molecules for lysine (Lys+). The process consists of three parts. First, the electronic structure of the cluster containing Lys+ and water molecules is calculated. By adjusting the positions of water molecules, the geometric structure of the cluster having minimum total energy is determined. Then, based on the structure, the electronic structure of Lys+ with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method. Finally, the electronic structure of Lys+ with the potential of dipoles is calculated. The dipoles are adjusted so that the electronic structure of Lys+ with the potential of dipoles is close to that of water molecules. Thus the equivalent potential of water molecules for the electronic structure of lysine is obtained. The major effect of water molecules on lysine’s electronic structure is raising the occupied eigenvalues about 0.5032 eV, and broadening energy gap 89%. The effect of water molecules on the electronic structure of lysine can be simulated by dipoles potential.

  18. The equivalent potential of water molecules for electronic structure of lysine

    Institute of Scientific and Technical Information of China (English)

    LI ChunJie; ZHENG HaoPing; WANG XueMei

    2007-01-01

    In order to get more reliable electronic structures of proteins in aqueous solution,it is necessary to construct a potential of water molecules for protein's electronic structure calculation.The lysine is a hydrophilic amino acid.It is positively charged (Lys+) in neutral water solution.The first-principles,all-electron,ab initio calculations,based on the density functional theory,have been performed to construct such an equivalent potential of water molecules for lysine (Lys+).The process consists of three parts.First,the electronic structure of the cluster containing Lys+ and water molecules is calculated.By adjusting the positions of water molecules,the geometric structure of the cluster having minimum total energy is determined.Then,based on the structure,the electronic structure of Lys+ with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method.Finally,the electronic structure of Lys+ with the potential of dipoles is calculated.The dipoles are adjusted so that the electronic structure of Lys+ with the potential of dipoles is close to that of water molecules.Thus the equivalent potential of water molecules for the electronic structure of lysine is obtained.The major effect of water molecules on lysine's electronic structure is raising the occupied eigenvalues about 0.5032 eV,and broadening energy gap 89%.The effect of water molecules on the electronic structure of lysine can be simulated by dipoles potential.

  19. Electronic structure of beryllium fluoride

    International Nuclear Information System (INIS)

    Vacuum-ultraviolet reflectance, absorptance, and photoelectron spectroscopy of vitreous and crystalline BeF2 are reported. The data are interpreted with reference to self-consistent unrestricted Hartree-Fock cluster calculations also presented in this paper. The first allowed exciton reflectance peak in crystalline BeF2 is at 12.9 eV, similar to the 12.8-eV peak found in the glass. Optical transmission of bulk samples extends at least to 9.5 eV, and can be assumed to be impurity limited in available material. Calculations of several defect and impurity levels are presented. Since the calculations presented here indicate that BeF2 should have an optically forbidden band edge similar to that in SiO2, the ultimate transparency range of purified BeF2 will depend on the forbidden exciton absorption, not yet observable above the impurity background. Grazing-incidence reflectance spectra near the Be2+ K edge are interpreted in terms of a core exciton state lying at or slightly below the conduction-band minimum as determined from x-ray photoelectron data and the optical band gap

  20. Banded electron structures in the plasmasphere

    Energy Technology Data Exchange (ETDEWEB)

    Burke, W.J.; Rubin, A.G.; Hardy, D.A.; Holeman, E.G.

    1995-05-01

    The low-energy plasma analyzer on CRRES has detected significant fluxes of 10-eV to 30-keV electrons trapped on plasmaspheric field lines. On energy versus time spectrograms these electrons appear as banded structures that can span the 2 < L < 6 range of magnetic shells. The authors present an example of banded electron structures, encountered in the nightside plasmasphere during the magnetically quiet January 30, 1991. Empirical analysis suggests that two clouds of low energy electrons were injected from the plasma sheet to L < 4 on January 26 and 27 while the convective electric field was elevated. The energies of electrons in the first cloud were greater than those in the second. DMSP F8 measurements show that after the second injection, the polar cap potential rapidly decreased from >50 to <20 kY. Subsequent encounters with the lower energy cloud on alternating CRRES orbits over the next 2 days showed a progressive, earthward movement of the electrons, inner boundary. Whistler and electron cyclotron harmonic emissions accompanied the most intense manifestations of cloud electrons. The simplest explanation of these measurements is that after initial injection, the AIfven boundary moved Outward, leaving the cloud electrons on closed drift paths. Subsequent fluctuations of the convective electric field penetrated the plasmasphere, transporting cloud elements inward. The magnetic shell distribution of electron temperatures in one of the banded structures suggests that radiative energy losses may be comparable in magnitude to gains due to adiabatic compression.

  1. Calculation of electron scattering on atoms and ions

    Energy Technology Data Exchange (ETDEWEB)

    Bray, I.

    1995-02-01

    This paper reviews the applications of the convergent close-coupling (CCC) method to electron scattering on light atoms and ions. Particular emphasis is given to those areas where other theories have difficulty, e g. total ionization cross sections and the associated spin asymmetries. It begins with the simplest application to the Temkin-Poet model problem of electron-hydrogen scattering, which is used to validate the CCC approach. Subsequently, results are given for electron impact ionization of various initial states of the targets H(1s,2s), He(1{sup 1}S,2{sup 3.1}S), He{sup +}(1s), Li(2s), O{sup 5+}(2s) and Na(3s). 50 refs., 10 figs.

  2. Calculating drain delay in high electron mobility transistors

    Science.gov (United States)

    Coffie, R.

    2015-12-01

    An expression for the signal delay (drain delay) associated with electrons traveling through the gate-drain depletion region has been obtained for nonuniform electron velocity. Due to the presence of the gate metal, the signal delay through the gate-drain depletion region was shown to be larger than the signal delay in the base-collector depletion region of a bipolar transistor when equal depletion lengths and velocity profiles were assumed. Drain delay is also shown to be larger in transistors with field plates (independent of field plate connection) compared to transistors without field plates when equal depletion lengths and velocity profiles were assumed. For the case of constant velocity, two expressions for the proportionality constant relating drain delay and electron transit time across the depletion were obtained.

  3. Electronic structure of boron-interstitial clusters in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Deak, Peter [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, Budapest, H-1111 (Hungary); Gali, Adam [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, Budapest, H-1111 (Hungary); Solyom, Andras [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, Budapest, H-1111 (Hungary); Buruzs, Adam [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, Budapest, H-1111 (Hungary); Frauenheim, Thomas [University of Paderborn, Theoretical Physics, Paderborn, D-33095 (Germany)

    2005-06-08

    Hybrid functional calculations within density functional theory are carried out to investigate the electronic structure of boron-interstitial clusters (BICs). A one-parameter hybrid functional is chosen is to give accurate results for the whole electronic structure (including the gap) and the elastic properties of crystalline silicon. It is shown that this approach provides dependable defect level positions in the gap. Investigation of the boron+vacancy and boron+self-interstitial centres gives a consistent description of the experimentally observed G10 and G28 centres. The electronic structure of BICs, which may affect the activation rate of boron implantation, are reported. The one-electron level positions of isolated B{sub n}I{sub m} defects are given.

  4. LDA +U calculation of electronic and thermoelectric properties of doped CuCoO 2

    Science.gov (United States)

    Knížek, K.

    2015-02-01

    Doped CuCoO2 is a candidate oxide material for thermoelectric power generation. The evolution of the band structure and thermoelectric properties of CuCoO2 upon hole and electron doping in the CoO2 layer and hole doping at the Cu site were calculated by the local-density approximation (LDA) and LDA +U methods and using standard Boltzmann theory. The doping was simulated by the virtual atom approximation and the supercell approach and the results were compared with previous calculations using the rigid band approximation. The calculated thermopowers are comparable for the virtual atom and rigid band approximations, but the thermopower obtained from the supercell calculation is significantly lower. The reason is the similar energy of Co and Cu d orbitals and the hybridization of symmetrically related Co a1 g and Cu dz2 orbitals. As a consequence, both cations contribute to the bands around the Fermi level and hence a substitution at any of the cation sites alters the band structure at EF and affects the thermoelectric properties. Our results show that in the case of hole doping, higher thermopower is obtained for substitution at the Cu site than in the CoO2 layer.

  5. Epitaxial graphene electronic structure and transport

    Energy Technology Data Exchange (ETDEWEB)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N [School of Physics, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Stroscio, Joseph A [Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD 20899 (United States); Haddon, Robert [Center for Nanoscale Science and Engineering, Departments of Chemistry and Chemical and Environmental Engineering, University of California, Riverside, CA 92521 (United States); Piot, Benjamin; Faugeras, Clement; Potemski, Marek [LNCMI -CNRS, Grenoble, 38042 Cedex 9 (France); Moon, Jeong-Sun, E-mail: walt.deheer@physics.gateh.ed [HRL Laboratories LLC, Malibu, CA 90265 (United States)

    2010-09-22

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  6. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Kalobaran Maiti

    2015-06-01

    Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant role of states in their electronic properties, which is significantly different from the cuprate superconductors. In this article, some of our studies of the electronic structure of these fascinating systems employing high-resolution photoemission spectroscopy is reviewed. The combined effect of electron correlation and covalency reveals an interesting scenario in their electronic structure. The contribution of ligand states at the Fermi level is found to be much more significant than indicated in earlier studies. Temperature evolution of the energy bands reveals the signature of transition akin to Lifshitz transition in these systems.

  7. Adjoint electron-photon transport Monte Carlo calculations with ITS

    International Nuclear Information System (INIS)

    A general adjoint coupled electron-photon Monte Carlo code for solving the Boltzmann-Fokker-Planck equation has recently been created. It is a modified version of ITS 3.0, a coupled electronphoton Monte Carlo code that has world-wide distribution. The applicability of the new code to radiation-interaction problems of the type found in space environments is demonstrated

  8. Preparation of mathematical model of electronic regulator to calculation researches

    OpenAIRE

    Лисовал, А. А.

    2008-01-01

    The stage of design of microprocessor regulator for a diesel with supercharger is presented: the development of a dynamic mathematical model of an electronic regulator. Adequacy of the created model is confirmed during realization of her in the software environment of MATLAB/Simulink. Il. 6. Bibliogr. 7 names.

  9. Electronic structure of ruthenium-doped iron chalcogenides

    OpenAIRE

    M. J. Winiarski; Samsel-Czekała, M.; Ciechan, A.

    2014-01-01

    The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and chalcogen atomic positions in the tetragonal unit cell of iron chalcogenides have been obtained with the use of norm-conserving pseudopotentials. The well known discrepancies between experimental data and DFT-calculated results for structural parameters of ...

  10. ELECTRONIC PROPERTIES OF MOS 2 MONOLAYER AND RELATED STRUCTURES

    OpenAIRE

    ENYASHIN A.N.; Seifert, G.

    2014-01-01

    The present review provides an overview of the transition metal dichalcogenides discovered newly at the level of two dimensions. A special emphasis is given to the electronic structure of semiconducting representatives of this family, which can depend on many factors like thickness, environment, mechanical strain and structural imperfections of the layers. Both calculations and experimental data available to date on example of MoS 2 compound evidence that, semiconducting dichalcogenide layers...

  11. Electronic structures of MnB soft magnet

    Directory of Open Access Journals (Sweden)

    Jihoon Park

    2016-05-01

    Full Text Available We have calculated the electronic structure of MnB using first-principles calculations based on the density functional theory within the local-spin-density approximation. The temperature dependence of saturation magnetization [Ms(T] was calculated by mean field approximation. The calculated density of states (DOS shows that the energy region near the Fermi energy (EF is mostly attributed to the d bands of Mn. The saturation magnetizations (Ms of MnB were calculated to be 964.5 emu/cm3 (1.21 T at 0 K and 859.3 emu/cm3 (1.08 T at 300 K. The calculated Ms at 300 K is in good agreement with experimental Ms of 851.5 emu/cm3.

  12. Effect of Structural Relaxation on the Electronic Structure of Graphene on Hexagonal Boron Nitride.

    Science.gov (United States)

    Slotman, G J; van Wijk, M M; Zhao, Pei-Liang; Fasolino, A; Katsnelson, M I; Yuan, Shengjun

    2015-10-30

    We performed calculations of electronic, optical, and transport properties of graphene on hexagonal boron nitride with realistic moiré patterns. The latter are produced by structural relaxation using a fully atomistic model. This relaxation turns out to be crucially important for electronic properties. We describe experimentally observed features such as additional Dirac points and the "Hofstadter butterfly" structure of energy levels in a magnetic field. We find that the electronic structure is sensitive to many-body renormalization of the local energy gap. PMID:26565485

  13. Electronic structure of the superconducting layered perovskite niobate

    Science.gov (United States)

    Hase, Izumi; Nishihara, Yoshikazu

    1998-07-01

    The electronic energy-band structure for RbLaNb2O7, which is closely related to the layered perovskite niobate superconducting KCa2Nb3O10 and metallic KLaNb2O7 with Li intercalation, has been calculated by using the scalar-relativistic full-potential linearized augmented-plane-wave method within the local-density approximation. The result of the calculation shows that this compound is a band insulator with a small gap, and its conduction band is a typical two-dimensional one and the valence band is rather three dimensional. We can conclude that the layered perovskite niobate KCa2Nb3O10 is a band insulator that can be superconducting with electron doping, and have the highly two-dimensional electronic structure.

  14. The electronic structure and thermoelectric properties of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6}: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Li Bin; Ye, Lingyun; Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn; Yang, Jue Ming; Yan, Yu Li; Ren, Feng Zhu [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)

    2015-12-21

    The electronic structure and thermoelectric properties of MTl{sub 9}Te{sub 6} (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6} are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl{sub 9}Te{sub 6}. Near the bottom of the conduction bands, the number of band valleys of SbTl{sub 9}Te{sub 6} is four and is larger than that of BiTl{sub 9}Te{sub 6} (two band valleys), which will increase its Seebeck coefficient. Although BiTl{sub 9}Te{sub 6} has a larger electrical conductivity relative to relaxation time (σ/τ) along the z-direction than that of SbTl{sub 9}Te{sub 6}, the results show that the transport properties of SbTl{sub 9}Te{sub 6} are better than those of BiTl{sub 9}Te{sub 6} possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S{sup 2}σ/τ) for SbTl{sub 9}Te{sub 6} reaches 4.30 × 10{sup 11 }W/K{sup 2} m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.

  15. Application of Generalized Mie Theory to EELS Calculations as a Tool for Optimization of Plasmonic Structures

    DEFF Research Database (Denmark)

    Thomas, Stefan; Matyssek, Christian; Hergert, Wolfram;

    2015-01-01

    and use it to excite a system of plasmonic nanoparticles with an electron beam. This method is applied to EELS calculations of a gold dimer and compared to other methods. It is demonstrated that the GMM method is so efficient, that it can be used in the context of structural optimization...

  16. Superconducting properties and electronic structure of NaBi.

    Science.gov (United States)

    Kushwaha, S K; Krizan, J W; Xiong, J; Klimczuk, T; Gibson, Q D; Liang, T; Ong, N P; Cava, R J

    2014-05-28

    Resistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. T(c), the electronic contribution to the specific heat γ, the ΔC(p)/γT(c) ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol(-1) K(-2), 0.78, and 140 K respectively. The calculated electron-phonon coupling constant (λ(ep) = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence length are found to be 250 Oe and 115 nm, respectively. Electronic structure calculations show NaBi to be a good metal, in agreement with the experiments; the p(x) and p(y) orbitals of Bi dominate the electronic states at the Fermi Energy. PMID:24804822

  17. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  18. Monte Carlo calculation of electron initiated impact ionization in bulk zinc-blende and wurtzite GaN

    Science.gov (United States)

    Kolník, Ján; Oǧuzman, Ismail H.; Brennan, Kevin F.; Wang, Rongping; Ruden, P. Paul

    1997-01-01

    Calculations of the high-field electronic transport properties of bulk zinc-blende and wurtzite phase gallium nitride are presented focusing particularly on the electron initiated impact ionization rate. The calculations are performed using ensemble Monte Carlo simulations, which include the full details of the band structure derived from an empirical pseudopotential method. The model also includes the numerically generated electron impact ionization transition rate, calculated based on the pseudopotential band structures for both crystallographic phases. The electron initiated impact ionization coefficients are calculated as a function of the applied electric field. The electron distribution is found to be cooler and the ionization coefficients are calculated to be lower in the wurtzite phase as compared to zinc-blende gallium nitride at compatable electric-field strengths. The higher electron energies and the resulting larger impact ionization coefficients in zinc-blende gallium nitride are believed to result from the combined effects of a lower density of states and phonon scattering rate for energies near and below 3 eV above the conduction-band minimum, and a somewhat higher ionization transition rate compared to the wurtzite phase. The nature of the impact ionization threshold in both phases of gallium nitride is predicted to be soft. Although there is considerable uncertainty in the knowledge of the scattering rates and the band structure at high energies which lead to uncertainty in the Monte Carlo calculations, the results presented provide a first estimate of what the electron initiated impact ionization rate in GaN can be expected to be.

  19. Electronic structure of polycrystalline Cd metal using 241Am radioisotope

    Science.gov (United States)

    Dhaka, M. S.; Sharma, G.; Mishra, M. C.; Sharma, B. K.

    2014-04-01

    Electronic structure study of the polycrystalline cadmium metal is reported. The experimental measurement is undertaken on a polycrystalline sheet sample using 59.54 keV radioisotope of 241Am. These results are compared with the ab initio calculations. The theoretical calculations are performed using linear combination of atomic orbitals (LCAO) method employing the density functional theories (DFT) and Hartree-Fock (HF) and augmented plane wave (APW) methods. The spherically averaged APW and LCAO based theoretical Compton profiles are in good agreement with the experimental measurement however the APW based theoretical calculations show best agreement.

  20. FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

    International Nuclear Information System (INIS)

    The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Γ point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions ε2(ω) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated.